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

• ChemBase编号: 544887
• 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(NCC(=C)C)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NCC(=C)C
• InChI: InChI=1S/C16H20N4OS/c1-4-13-10-22-15(20-13)9-19-16(21)12-5-6-14(18-8-12)17-7-11(2)3/h5-6,8,10H,2,4,7,9H2,1,3H3,(H,17,18)(H,19,21)
• InChIKey: WYZAFEYVUMGJET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.326564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0396955
• LogD (pH = 7.4): 2.158314
• Log P: 2.160075
• 摩尔折射率: 90.1946 cm^3
• 极化性: 33.347263 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -5.24
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6