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

• ChemBase编号: 654644
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c(=O)n(c(nc1CN(C(=O)c1c3c(nc(c1)C)ccc(c3)CC)C2)C)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C21H22N4O2/c1-5-14-6-7-18-15(9-14)16(8-12(2)22-18)21(27)25-10-17-19(11-25)23-13(3)24(4)20(17)26/h6-9H,5,10-11H2,1-4H3
• InChIKey: QBUSAXXDLVSBKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(6-ethyl-2-methylquinoline-4-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-(6-ethyl-2-methylquinoline-4-carbonyl)-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(6-ethyl-2-methyl-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): 1.5351874
• LogD (pH = 7.4): 1.5398812
• Log P: 1.5399414
• 摩尔折射率: 104.3032 cm^3
• 极化性: 40.11455 Å^3
• 极化表面积: 65.87 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: 2.0
• LOG S: -3.55
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 2