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

• ChemBase编号: 507284
• 分子式: C13H17N5OS2
• 平均质量: 323.43698
• 单一同位素质量: 323.08745219
• SMILES: s1c(nnc1C)SCCCNC(=O)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C13H17N5OS2/c1-9-17-18-13(21-9)20-7-3-5-16-12(19)10-4-6-15-11(8-10)14-2/h4,6,8H,3,5,7H2,1-2H3,(H,14,15)(H,16,19)
• InChIKey: PJARWGHZGOEJAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.339208
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7681193
• LogD (pH = 7.4): 0.86422074
• Log P: 0.865606
• 摩尔折射率: 89.3912 cm^3
• 极化性: 32.177948 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.26
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7