5,6-dimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 337528
• 分子式: C14H17N3OS2
• 平均质量: 307.43428
• 单一同位素质量: 307.08130418
• SMILES: n1c(csc1CSC)CNC(=O)c1cc(c(nc1)C)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1cnc(c(c1)C)C
• InChI: InChI=1S/C14H17N3OS2/c1-9-4-11(5-15-10(9)2)14(18)16-6-12-7-20-13(17-12)8-19-3/h4-5,7H,6,8H2,1-3H3,(H,16,18)
• InChIKey: HXMGOGKQDYAPLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyridine-3-carboxamide
• 别名: 5,6-dimethyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.999941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5990978
• LogD (pH = 7.4): 1.6749923
• Log P: 1.6760584
• 摩尔折射率: 83.7286 cm^3
• 极化性: 31.766207 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 2.54
• LOG S: -3.61
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5