(5S)-5-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-2-one

• ChemBase编号: 743150
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)[C@H]1NC(=O)CC1)CC2)N(C)C
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-24(2)19-14-10-11-25(20(27)15-8-9-17(26)21-15)12-16(14)22-18(23-19)13-6-4-3-5-7-13/h3-7,15H,8-12H2,1-2H3,(H,21,26)/t15-/m0/s1
• InChIKey: LKDBGKLGXJMWJB-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-2-one
• IUPAC传统名: (5S)-5-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-2-one
• 别名: (5S)-5-{[4-(dimethylamino)-2-phenyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.251261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9519812
• LogD (pH = 7.4): 1.9860045
• Log P: 1.9865128
• 摩尔折射率: 113.9209 cm^3
• 极化性: 39.32066 Å^3
• 极化表面积: 78.43 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: 1
• Log P: -0.23
• LOG S: -2.98
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3