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

• ChemBase编号: 362428
• 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)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)CSc1nnnn1C
• InChI: InChI=1S/C14H19N7OS/c1-14(2,3)12-15-5-9-6-21(7-10(9)16-12)11(22)8-23-13-17-18-19-20(13)4/h5H,6-8H2,1-4H3
• InChIKey: CWEBXLVSJRGPCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethanone
• 别名: 2-tert-butyl-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): 1.520982
• LogD (pH = 7.4): 1.5210176
• Log P: 1.521018
• 摩尔折射率: 101.2507 cm^3
• 极化性: 33.232548 Å^3
• 极化表面积: 89.69 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: 0.35
• LOG S: -3.24
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 4