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

• ChemBase编号: 620923
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1c(C)[nH]c(c1C)C(=O)C)C
• InChI: InChI=1S/C19H24N4O2/c1-10(2)6-16-20-7-14-8-23(9-15(14)22-16)19(25)17-11(3)18(13(5)24)21-12(17)4/h7,10,21H,6,8-9H2,1-5H3
• InChIKey: WGRUHYQHBAJPKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.448863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8504541
• LogD (pH = 7.4): 1.8505166
• Log P: 1.8505207
• 摩尔折射率: 97.87 cm^3
• 极化性: 36.194157 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.38
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4