5-methanesulfonyl-2-methyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine

• ChemBase编号: 851601
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(N2Cc3c(nc(nc3)CC(C)C)C2)c(S(=O)(=O)C)cnc(n1)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1nc(C)ncc1S(=O)(=O)C)C
• InChI: InChI=1S/C16H21N5O2S/c1-10(2)5-15-18-6-12-8-21(9-13(12)20-15)16-14(24(4,22)23)7-17-11(3)19-16/h6-7,10H,5,8-9H2,1-4H3
• InChIKey: ULNSXLZNZBKUMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.54332
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8460186
• LogD (pH = 7.4): 1.8462764
• Log P: 1.8462797
• 摩尔折射率: 93.8026 cm^3
• 极化性: 35.50711 Å^3
• 极化表面积: 88.94 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: 6
• 质子供体: 0
• Log P: -0.33
• LOG S: -3.68
• 极化表面积: 88.94 Å^2
• 可自由旋转的化学键: 4