N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 455771
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: c1(nc(C(=O)N(Cc2cn(nc2)c2cc(OC)ccc2)C)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1nc(nc2c1CCCC2)N1CCCC1)C
• InChI: InChI=1S/C25H30N6O2/c1-29(16-18-15-26-31(17-18)19-8-7-9-20(14-19)33-2)24(32)23-21-10-3-4-11-22(21)27-25(28-23)30-12-5-6-13-30/h7-9,14-15,17H,3-6,10-13,16H2,1-2H3
• InChIKey: JTBRBXZBXFBYTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9048197
• LogD (pH = 7.4): 3.9049938
• Log P: 3.9049962
• 摩尔折射率: 129.6336 cm^3
• 极化性: 48.50855 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.14
• LOG S: -6.3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5