1-methyl-4-{[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 745808
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)Cc1cn(c(c1)C#N)C)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)Cc1cc(n(c1)C)C#N
• InChI: InChI=1S/C20H25N7O/c1-22-20-23-17-5-8-26(12-14-9-15(10-21)25(2)11-14)13-16(17)18(24-20)19(28)27-6-3-4-7-27/h9,11H,3-8,12-13H2,1-2H3,(H,22,23,24)
• InChIKey: BFCVZOZXCWEQFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-methyl-4-{[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-methyl-4-{[2-(methylamino)-4-(1-pyrrolidinylcarbonyl)-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 16.061829
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.20242508
• LogD (pH = 7.4): 1.069362
• Log P: 1.1061791
• 摩尔折射率: 110.0446 cm^3
• 极化性: 39.991318 Å^3
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.3
• LOG S: -2.43
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 4