2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one

• ChemBase编号: 687565
• 分子式: C14H19N7OS
• 平均质量: 333.41196
• 单一同位素质量: 333.13717926
• SMILES: c1(n(nnn1)C)SCC(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CSc1nnnn1C)C
• InChI: InChI=1S/C14H19N7OS/c1-9(2)4-12-15-5-10-6-21(7-11(10)16-12)13(22)8-23-14-17-18-19-20(14)3/h5,9H,4,6-8H2,1-3H3
• InChIKey: FLIMIWPKAKMQIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one
• IUPAC传统名: 2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethanone
• 别名: 2-isobutyl-6-{[(1-methyl-1H-tetrazol-5-yl)thio]acetyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 18.626059
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1225449
• LogD (pH = 7.4): 1.1226115
• Log P: 1.1226124
• 摩尔折射率: 101.3248 cm^3
• 极化性: 33.233192 Å^3
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.09
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 5