8-chloro-4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylquinoline

• ChemBase编号: 849947
• 分子式: C19H17ClN4O
• 平均质量: 352.81748
• 单一同位素质量: 352.10908886
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(Cl)ccc3)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cc(C)nc2c1cccc2Cl
• InChI: InChI=1S/C19H17ClN4O/c1-3-17-21-8-12-9-24(10-16(12)23-17)19(25)14-7-11(2)22-18-13(14)5-4-6-15(18)20/h4-8H,3,9-10H2,1-2H3
• InChIKey: MJYKAWWDDVAMFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylquinoline
• IUPAC传统名: 8-chloro-4-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylquinoline
• 别名: 8-chloro-4-[(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-2-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.014025
• LogD (pH = 7.4): 3.0142078
• Log P: 3.01421
• 摩尔折射率: 96.808 cm^3
• 极化性: 37.78662 Å^3
• 极化表面积: 58.98 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: 0.89
• LOG S: -2.53
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2