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

• ChemBase编号: 657579
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C1CC(=O)NC1)CC2)N(C)C
• Canonical SMILES: O=C1NCC(C1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C19H22N6O2/c1-24(2)18-14-5-8-25(19(27)13-9-16(26)21-10-13)11-15(14)22-17(23-18)12-3-6-20-7-4-12/h3-4,6-7,13H,5,8-11H2,1-2H3,(H,21,26)
• InChIKey: VCIQOWIYVALINR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.762956
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.43468451
• LogD (pH = 7.4): 0.46212214
• Log P: 0.46248272
• 摩尔折射率: 112.02 cm^3
• 极化性: 38.43969 Å^3
• 极化表面积: 91.32 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: 5
• 质子供体: 1
• Log P: -1.27
• LOG S: -2.1
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 3