1,3-dimethyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 376612
• 分子式: C10H14N8S2
• 平均质量: 310.40176
• 单一同位素质量: 310.07828449
• SMILES: c12c(c(nn2C)C)sc(n1)NCCSc1n(nnn1)C
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCCSc1nnnn1C)C
• InChI: InChI=1S/C10H14N8S2/c1-6-7-8(17(2)14-6)12-9(20-7)11-4-5-19-10-13-15-16-18(10)3/h4-5H2,1-3H3,(H,11,12)
• InChIKey: WLJKAIHFZLIDNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.734578
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0741754
• LogD (pH = 7.4): 1.0747046
• Log P: 1.0747114
• 摩尔折射率: 104.4938 cm^3
• 极化性: 29.71047 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.75
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5