1-(3,5-dimethyl-4-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1H-pyrrol-2-yl)ethan-1-one

• ChemBase编号: 744400
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1Cc2c(C1)cnc(n2)c1ccccc1)C)C(=O)C
• InChI: InChI=1S/C21H20N4O2/c1-12-18(13(2)23-19(12)14(3)26)21(27)25-10-16-9-22-20(24-17(16)11-25)15-7-5-4-6-8-15/h4-9,23H,10-11H2,1-3H3
• InChIKey: PAWYWHYGMNEZCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.448862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.316703
• LogD (pH = 7.4): 2.316717
• Log P: 2.3167205
• 摩尔折射率: 114.8802 cm^3
• 极化性: 39.166515 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.77
• LOG S: -3.34
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3