6-(4-methanesulfonylbenzoyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 604988
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)C)cc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H21N3O3S/c1-12(2)8-17-19-9-14-10-21(11-16(14)20-17)18(22)13-4-6-15(7-5-13)25(3,23)24/h4-7,9,12H,8,10-11H2,1-3H3
• InChIKey: KJOYLAQVPHKSBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methanesulfonylbenzoyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-(4-methanesulfonylbenzoyl)-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-isobutyl-6-[4-(methylsulfonyl)benzoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.669485
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6798099
• LogD (pH = 7.4): 1.6798764
• Log P: 1.6798773
• 摩尔折射率: 96.6436 cm^3
• 极化性: 37.203903 Å^3
• 极化表面积: 80.23 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: 5
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.88
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 4