4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyridine-3-carboxamide

• ChemBase编号: 400700
• 分子式: C13H16N4OS2
• 平均质量: 308.42234
• 单一同位素质量: 308.07655315
• SMILES: s1c(nnc1C)SCCCNC(=O)c1c(ccnc1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cnccc1C
• InChI: InChI=1S/C13H16N4OS2/c1-9-4-6-14-8-11(9)12(18)15-5-3-7-19-13-17-16-10(2)20-13/h4,6,8H,3,5,7H2,1-2H3,(H,15,18)
• InChIKey: WWYKIWNPRYZFDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyridine-3-carboxamide
• IUPAC传统名: 4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyridine-3-carboxamide
• 别名: 4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.169879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2641029
• LogD (pH = 7.4): 1.3111491
• Log P: 1.3117918
• 摩尔折射率: 83.9251 cm^3
• 极化性: 30.945646 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.33
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6