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

• ChemBase编号: 411244
• 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)Nc1ccc(F)cc1)C2)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN6O2/c1-22-19-24-16-8-11-27(20(29)23-14-6-4-13(21)5-7-14)12-15(16)17(25-19)18(28)26-9-2-3-10-26/h4-7H,2-3,8-12H2,1H3,(H,23,29)(H,22,24,25)
• InChIKey: QUVRLLAFVTTWBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(4-fluorophenyl)-2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxamide
• 别名: N-(4-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: 13.676429
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5793234
• LogD (pH = 7.4): 1.5793433
• Log P: 1.5793438
• 摩尔折射率: 109.7968 cm^3
• 极化性: 39.305485 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: -0.4
• LOG S: -3.07
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 3