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

• ChemBase编号: 654656
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: n1c(scc1CN(c1ncc(C(=O)N(CC)C)cc1)C)C(C)C
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N(Cc1csc(n1)C(C)C)C)C
• InChI: InChI=1S/C17H24N4OS/c1-6-20(4)17(22)13-7-8-15(18-9-13)21(5)10-14-11-23-16(19-14)12(2)3/h7-9,11-12H,6,10H2,1-5H3
• InChIKey: IMBCJJSLOMRZOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-6-[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amino]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-{[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino}-N-methylpyridine-3-carboxamide
• 别名: N-ethyl-6-[[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8610764
• LogD (pH = 7.4): 2.9430416
• Log P: 2.9441998
• 摩尔折射率: 95.2045 cm^3
• 极化性: 35.4285 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.44
• LOG S: -3.71
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6