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

• ChemBase编号: 574683
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)CC)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C21H22N4O/c1-4-14-6-7-18-16(9-14)17(8-13(3)23-18)21(26)25-11-15-10-22-20(5-2)24-19(15)12-25/h6-10H,4-5,11-12H2,1-3H3
• InChIKey: IZTNNDJGMAKFNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylquinoline
• IUPAC传统名: 6-ethyl-4-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylquinoline
• 别名: 6-ethyl-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): 3.3652332
• LogD (pH = 7.4): 3.3700068
• Log P: 3.370068
• 摩尔折射率: 101.6454 cm^3
• 极化性: 39.51633 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.12
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3