1-Piperazinecarboxylicacid, 4-(6,7-dimethoxy-4-quinazolinyl)-, 2-hydroxy-2-methylpropyl ester (21560-59-8)

The 4-(6,7-Dimethoxy-4-quinazolinyl)-1-piperazinecarboxylic acid 2-hydroxy-2-methylpropyl ester, with the CAS registry number 21560-59-8, has the systematic name of 2-hydroxy-2-methylpropyl 4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxylate. And the molecular formula of the chemical is C₁₉H₂₆N₄O₅.

The characteristics of 4-(6,7-Dimethoxy-4-quinazolinyl)-1-piperazinecarboxylic acid 2-hydroxy-2-methylpropyl ester are as followings: (1)ACD/LogP: 0.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.19; (4)ACD/LogD (pH 7.4): -1.72; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 86.25 Å²; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 103.75 cm³; (15)Molar Volume: 306 cm³; (16)Polarizability: 41.13×10^-24cm³; (17)Surface Tension: 56.6 dyne/cm; (18)Density: 1.275 g/cm³; (19)Flash Point: 298.9 °C; (20)Enthalpy of Vaporization: 90.03 kJ/mol; (21)Boiling Point: 570.6 °C at 760 mmHg; (22)Vapour Pressure: 7.37E-14 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC(O)(C)C)N3CCN(c1ncnc2c1cc(OC)c(OC)c2)CC3
(2)InChI: InChI=1/C19H26N4O5/c1-19(2,25)11-28-18(24)23-7-5-22(6-8-23)17-13-9-15(26-3)16(27-4)10-14(13)20-12-21-17/h9-10,12,25H,5-8,11H2,1-4H3
(3)InChIKey: YRTMGQYDLITGNA-UHFFFAOYAP