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

• ChemBase编号: 571762
• 分子式: C20H23FN6O2
• 平均质量: 398.4340232
• 单一同位素质量: 398.18665223
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C(=O)Nc1c(F)cccc1)C2)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C20H23FN6O2/c1-22-19-23-15-8-11-27(20(29)24-16-7-3-2-6-14(16)21)12-13(15)17(25-19)18(28)26-9-4-5-10-26/h2-3,6-7H,4-5,8-12H2,1H3,(H,24,29)(H,22,23,25)
• InChIKey: KRYMMKXILJAMHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.407031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5793229
• LogD (pH = 7.4): 1.5793029
• Log P: 1.5793438
• 摩尔折射率: 109.7968 cm^3
• 极化性: 39.306587 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: -0.58
• LOG S: -2.92
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 3