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

• ChemBase编号: 677224
• 分子式: C13H13N5OS2
• 平均质量: 319.40522
• 单一同位素质量: 319.05615206
• SMILES: s1c(nnc1C)SCCCNC(=O)c1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C13H13N5OS2/c1-9-17-18-13(21-9)20-6-2-5-15-12(19)10-3-4-11(7-14)16-8-10/h3-4,8H,2,5-6H2,1H3,(H,15,19)
• InChIKey: LKKSVPKKWNCVDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyridine-3-carboxamide
• 别名: 6-cyano-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.620547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0403138
• LogD (pH = 7.4): 1.0403166
• Log P: 1.0403168
• 摩尔折射率: 84.2335 cm^3
• 极化性: 31.05082 Å^3
• 极化表面积: 91.56 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.37
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 6