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

• ChemBase编号: 454268
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: c1(nc(cs1)CNC(=O)c1cc(ncc1)NC)N(C)C
• Canonical SMILES: CNc1nccc(c1)C(=O)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C13H17N5OS/c1-14-11-6-9(4-5-15-11)12(19)16-7-10-8-20-13(17-10)18(2)3/h4-6,8H,7H2,1-3H3,(H,14,15)(H,16,19)
• InChIKey: CDKQROAWQDXVAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.117429
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0586339
• LogD (pH = 7.4): 1.1528044
• Log P: 1.154157
• 摩尔折射率: 81.5842 cm^3
• 极化性: 29.315569 Å^3
• 极化表面积: 70.15 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: 1.7
• LOG S: -2.78
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5