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

• ChemBase编号: 783956
• 分子式: C14H14N8OS
• 平均质量: 342.37896
• 单一同位素质量: 342.10112811
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCSc1nnnn1C
• InChI: InChI=1S/C14H14N8OS/c1-22-14(19-20-21-22)24-6-5-16-13(23)11-8-17-12(18-9-11)10-3-2-4-15-7-10/h2-4,7-9H,5-6H2,1H3,(H,16,23)
• InChIKey: DZEWISPJWGHIIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.088356
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.39225036
• LogD (pH = 7.4): 0.40046474
• Log P: 0.40057153
• 摩尔折射率: 113.9526 cm^3
• 极化性: 33.99041 Å^3
• 极化表面积: 111.37 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: 7
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.19
• 极化表面积: 111.37 Å^2
• 可自由旋转的化学键: 6