2-(methylamino)-N-(3-methylphenyl)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 574791
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C(=O)Nc1cc(ccc1)C)C2)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C21H26N6O2/c1-14-6-5-7-15(12-14)23-21(29)27-11-8-17-16(13-27)18(25-20(22-2)24-17)19(28)26-9-3-4-10-26/h5-7,12H,3-4,8-11,13H2,1-2H3,(H,23,29)(H,22,24,25)
• InChIKey: UELJEUHUEKUIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-(3-methylphenyl)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 2-(methylamino)-N-(3-methylphenyl)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxamide
• 别名: 2-(methylamino)-N-(3-methylphenyl)-4-(pyrrolidin-1-ylcarbonyl)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.393351
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9500428
• LogD (pH = 7.4): 1.9500625
• Log P: 1.9500632
• 摩尔折射率: 114.6216 cm^3
• 极化性: 41.344574 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.31
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 3