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

• ChemBase编号: 707621
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: N1(C(=O)c2cc(nc3c2cccc3)C2CC2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C21H20N4O/c1-2-20-22-10-14-11-25(12-19(14)24-20)21(26)16-9-18(13-7-8-13)23-17-6-4-3-5-15(16)17/h3-6,9-10,13H,2,7-8,11-12H2,1H3
• InChIKey: AVZLXLAZMOSMPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1636965
• LogD (pH = 7.4): 3.1652
• Log P: 3.165219
• 摩尔折射率: 99.4024 cm^3
• 极化性: 38.86176 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: 1.24
• LOG S: -2.77
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3