4-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 737545
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1c3c(NC(=O)C1)ccc(c3)OC)C2)C)C
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C19H20N4O4/c1-10-20-16-9-23(8-14(16)18(25)22(10)2)19(26)13-7-17(24)21-15-5-4-11(27-3)6-12(13)15/h4-6,13H,7-9H2,1-3H3,(H,21,24)
• InChIKey: YEMHZKLUAGGIRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75621134
• LogD (pH = 7.4): -0.75621015
• Log P: -0.75621
• 摩尔折射率: 99.723 cm^3
• 极化性: 36.917896 Å^3
• 极化表面积: 91.31 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: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 2