methyl 1-(6,7-dimethoxy-2-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}quinazolin-4-yl)piperidine-4-carboxylate

• ChemBase编号: 569683
• 分子式: C25H31N5O4S
• 平均质量: 497.60974
• 单一同位素质量: 497.2096755
• SMILES: c1(c2c(nc(n1)CN1C(c3nccs3)CCC1)cc(c(c2)OC)OC)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)c1nc(CN2CCCC2c2nccs2)nc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C25H31N5O4S/c1-32-20-13-17-18(14-21(20)33-2)27-22(15-30-9-4-5-19(30)24-26-8-12-35-24)28-23(17)29-10-6-16(7-11-29)25(31)34-3/h8,12-14,16,19H,4-7,9-11,15H2,1-3H3
• InChIKey: WPOSHNMBFXYAHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(6,7-dimethoxy-2-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}quinazolin-4-yl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(6,7-dimethoxy-2-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}quinazolin-4-yl)piperidine-4-carboxylate
• 别名: methyl 1-(6,7-dimethoxy-2-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]methyl}-4-quinazolinyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.2471418
• LogD (pH = 7.4): 3.4367204
• Log P: 3.439753
• 摩尔折射率: 134.1077 cm^3
• 极化性: 52.533855 Å^3
• 极化表面积: 89.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.93
• 极化表面积: 89.91 Å^2
• 可自由旋转的化学键: 5