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

• ChemBase编号: 551265
• 分子式: C25H30N6O
• 平均质量: 430.5453
• 单一同位素质量: 430.24810961
• SMILES: c1(nc(C(=O)N(Cc2cn(nc2)c2c(C)cccc2)C)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: CN(C(=O)c1nc(nc2c1CCCC2)N1CCCC1)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C25H30N6O/c1-18-9-3-6-12-22(18)31-17-19(15-26-31)16-29(2)24(32)23-20-10-4-5-11-21(20)27-25(28-23)30-13-7-8-14-30/h3,6,9,12,15,17H,4-5,7-8,10-11,13-14,16H2,1-2H3
• InChIKey: RBNXTBQTHUNROI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5759125
• LogD (pH = 7.4): 4.5760865
• Log P: 4.576089
• 摩尔折射率: 128.2116 cm^3
• 极化性: 47.751644 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.39
• LOG S: -7.14
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5