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

• ChemBase编号: 362275
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC)C2)c(=O)c2c(n(c1)C)ccc(c2)C
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cn(C)c2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C20H20N4O2/c1-4-18-21-8-13-9-24(11-16(13)22-18)20(26)15-10-23(3)17-6-5-12(2)7-14(17)19(15)25/h5-8,10H,4,9,11H2,1-3H3
• InChIKey: HHHYAGCHWWRXSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3545368
• LogD (pH = 7.4): 2.3546267
• Log P: 2.3546278
• 摩尔折射率: 100.5452 cm^3
• 极化性: 37.087433 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: 0.39
• LOG S: -2.07
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 2