6-(2,6-dimethylquinoline-4-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 366186
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12c(=O)n(c(nc1CN(C(=O)c1c3c(nc(c1)C)ccc(c3)C)C2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C20H20N4O2/c1-11-5-6-17-14(7-11)15(8-12(2)21-17)20(26)24-9-16-18(10-24)22-13(3)23(4)19(16)25/h5-8H,9-10H2,1-4H3
• InChIKey: BWRZTEDWMJYMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,6-dimethylquinoline-4-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-(2,6-dimethylquinoline-4-carbonyl)-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(2,6-dimethyl-4-quinolinyl)carbonyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0904768
• LogD (pH = 7.4): 1.0953108
• Log P: 1.0953728
• 摩尔折射率: 99.7022 cm^3
• 极化性: 38.272793 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.0
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 1