6-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 563068
• 分子式: C14H16N8S
• 平均质量: 328.39544
• 单一同位素质量: 328.12186355
• SMILES: c1(n(nnn1)C)SCCNc1nc(nc(c1)C)c1cnccc1
• Canonical SMILES: Cc1cc(NCCSc2nnnn2C)nc(n1)c1cccnc1
• InChI: InChI=1S/C14H16N8S/c1-10-8-12(16-6-7-23-14-19-20-21-22(14)2)18-13(17-10)11-4-3-5-15-9-11/h3-5,8-9H,6-7H2,1-2H3,(H,16,17,18)
• InChIKey: ADYAWWHLOPYPTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: 6-methyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: 6-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.231705
• LogD (pH = 7.4): 1.7577043
• Log P: 1.7710277
• 摩尔折射率: 115.0763 cm^3
• 极化性: 34.012333 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.26
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 6