1-(4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylphenyl)-1H-pyrrole

• ChemBase编号: 418047
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: N1(C(=O)c2cc(c(n3cccc3)cc2)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc(c(c1)C)n1cccc1
• InChI: InChI=1S/C20H20N4O/c1-3-19-21-11-16-12-24(13-17(16)22-19)20(25)15-6-7-18(14(2)10-15)23-8-4-5-9-23/h4-11H,3,12-13H2,1-2H3
• InChIKey: FIDDSCHKOSVIFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5058699
• LogD (pH = 7.4): 3.5059483
• Log P: 3.5059493
• 摩尔折射率: 108.284 cm^3
• 极化性: 37.26607 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.83
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3