1-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 445950
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)CN1C(=O)CCc2c1cccc2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C19H20N4O3/c1-12-20-15-10-22(9-14(15)19(26)21(12)2)18(25)11-23-16-6-4-3-5-13(16)7-8-17(23)24/h3-6H,7-11H2,1-2H3
• InChIKey: DZAZKBIBRBTANM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-(2-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-3,4-dihydroquinolin-2-one
• 别名: 1-[2-(2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.172672
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47923633
• LogD (pH = 7.4): -0.47923395
• Log P: -0.47923392
• 摩尔折射率: 96.2204 cm^3
• 极化性: 36.210983 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.06
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2