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

• ChemBase编号: 857239
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NC2CCC2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NC1CCC1
• InChI: InChI=1S/C16H20N4OS/c1-2-12-10-22-15(20-12)9-18-16(21)11-6-7-14(17-8-11)19-13-4-3-5-13/h6-8,10,13H,2-5,9H2,1H3,(H,17,19)(H,18,21)
• InChIKey: AQAXZQBLXPUMRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.328406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9728575
• LogD (pH = 7.4): 2.093796
• Log P: 2.095597
• 摩尔折射率: 88.5621 cm^3
• 极化性: 32.8714 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -5.23
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5