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

• ChemBase编号: 699666
• 分子式: C14H17N5O2S2
• 平均质量: 351.44708
• 单一同位素质量: 351.08236681
• SMILES: s1c(nnc1C)SCCCNC(=O)c1cnc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cn1)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C14H17N5O2S2/c1-9(20)17-12-5-4-11(8-16-12)13(21)15-6-3-7-22-14-19-18-10(2)23-14/h4-5,8H,3,6-7H2,1-2H3,(H,15,21)(H,16,17,20)
• InChIKey: ZATQXOQHIHXVPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.0013275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.63007253
• LogD (pH = 7.4): 0.6305221
• Log P: 0.6305382
• 摩尔折射率: 94.0604 cm^3
• 极化性: 34.120667 Å^3
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.41
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 7