2-(methylamino)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyridine-4-carboxamide

• ChemBase编号: 547260
• 分子式: C13H16N4OS2
• 平均质量: 308.42234
• 单一同位素质量: 308.07655315
• SMILES: n1c(csc1CSC)CNC(=O)c1cc(ncc1)NC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C13H16N4OS2/c1-14-11-5-9(3-4-15-11)13(18)16-6-10-7-20-12(17-10)8-19-2/h3-5,7H,6,8H2,1-2H3,(H,14,15)(H,16,18)
• InChIKey: JMHZAEYINDNGIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyridine-4-carboxamide
• 别名: 2-(methylamino)-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.10234
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0033418
• LogD (pH = 7.4): 1.0971544
• Log P: 1.0985025
• 摩尔折射率: 84.6032 cm^3
• 极化性: 31.234089 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.08
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6