4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 719338
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC)C2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C19H18N4O2/c1-3-17-20-9-12-10-23(11-15(12)21-17)19(25)14-8-18(24)22(2)16-7-5-4-6-13(14)16/h4-9H,3,10-11H2,1-2H3
• InChIKey: OTMAJGSRNAGECG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-methylquinolin-2-one
• 别名: 4-[(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6949731
• LogD (pH = 7.4): 1.6950524
• Log P: 1.6950533
• 摩尔折射率: 94.5705 cm^3
• 极化性: 35.39894 Å^3
• 极化表面积: 66.4 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: 0.34
• LOG S: -3.24
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 2