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

• ChemBase编号: 646931
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NC2CCNCC2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NC1CCNCC1
• InChI: InChI=1S/C17H23N5OS/c1-2-13-11-24-16(22-13)10-20-17(23)12-3-4-15(19-9-12)21-14-5-7-18-8-6-14/h3-4,9,11,14,18H,2,5-8,10H2,1H3,(H,19,21)(H,20,23)
• InChIKey: IFTVXMMOMBHHFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.328242
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5108595
• LogD (pH = 7.4): -1.6680156
• Log P: 0.82922196
• 摩尔折射率: 96.9063 cm^3
• 极化性: 36.23646 Å^3
• 极化表面积: 78.94 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: 4
• 质子供体: 3
• Log P: 2.78
• LOG S: -4.09
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 6