N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(methylamino)pyridine-3-carboxamide

• ChemBase编号: 545717
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NC)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NC
• InChI: InChI=1S/C13H16N4OS/c1-3-10-8-19-12(17-10)7-16-13(18)9-4-5-11(14-2)15-6-9/h4-6,8H,3,7H2,1-2H3,(H,14,15)(H,16,18)
• InChIKey: MMYRRTPAYWABLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(methylamino)pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(methylamino)pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(methylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.340013
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0453328
• LogD (pH = 7.4): 1.1833609
• Log P: 1.1854638
• 摩尔折射率: 76.7499 cm^3
• 极化性: 28.087296 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -4.11
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3