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

• ChemBase编号: 525444
• 分子式: C15H14N6OS2
• 平均质量: 358.44126
• 单一同位素质量: 358.0670511
• SMILES: s1c(nnc1C)SCCNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C15H14N6OS2/c1-10-20-21-15(24-10)23-6-5-17-14(22)12-8-18-13(19-9-12)11-3-2-4-16-7-11/h2-4,7-9H,5-6H2,1H3,(H,17,22)
• InChIKey: IHDKLKULEPLRAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.088361
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.78569466
• LogD (pH = 7.4): 0.79391146
• Log P: 0.79401827
• 摩尔折射率: 106.2479 cm^3
• 极化性: 35.83165 Å^3
• 极化表面积: 93.55 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: 1.36
• LOG S: -2.98
• 极化表面积: 93.55 Å^2
• 可自由旋转的化学键: 6