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

• ChemBase编号: 856121
• 分子式: C13H16N4O2S2
• 平均质量: 324.42174
• 单一同位素质量: 324.07146777
• SMILES: s1c(nnc1C)SCCCNC(=O)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C13H16N4O2S2/c1-9-16-17-13(21-9)20-8-4-7-14-11(18)10-5-3-6-15-12(10)19-2/h3,5-6H,4,7-8H2,1-2H3,(H,14,18)
• InChIKey: UIDZSSDZYYMMSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.109015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2350883
• LogD (pH = 7.4): 1.235155
• Log P: 1.2351567
• 摩尔折射率: 85.6606 cm^3
• 极化性: 31.74199 Å^3
• 极化表面积: 77.0 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: 1
• Log P: 1.61
• LOG S: -2.94
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 7