N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 656409
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: c1(nc(sc1)C)C(=O)NCc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C14H17N3O2S/c1-8-5-15-11(9(2)13(8)19-4)6-16-14(18)12-7-20-10(3)17-12/h5,7H,6H2,1-4H3,(H,16,18)
• InChIKey: UYVXXLUXJOVOLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.515631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7178884
• LogD (pH = 7.4): 1.6150064
• Log P: 1.6727141
• 摩尔折射率: 77.7893 cm^3
• 极化性: 29.338444 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.59
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4