4-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-methylpyrrolidin-2-one

• ChemBase编号: 767889
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C1CN(C(=O)C1)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)C1CC(=O)N(C1)C
• InChI: InChI=1S/C20H24N6O2/c1-24(2)19-15-6-9-26(20(28)14-10-17(27)25(3)11-14)12-16(15)22-18(23-19)13-4-7-21-8-5-13/h4-5,7-8,14H,6,9-12H2,1-3H3
• InChIKey: YBTZVTNAEKWJRN-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]-1-methylpyrrolidin-2-one
• IUPAC传统名: 4-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-methylpyrrolidin-2-one
• 别名: 4-{[4-(dimethylamino)-2-(4-pyridinyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-1-methyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.67026925
• LogD (pH = 7.4): 0.69770914
• Log P: 0.6980696
• 摩尔折射率: 116.9167 cm^3
• 极化性: 40.27712 Å^3
• 极化表面积: 82.53 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: 0
• Log P: -0.22
• LOG S: -3.1
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3