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

• ChemBase编号: 503256
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N(CC)C)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N(CC)C
• InChI: InChI=1S/C15H20N4OS/c1-4-12-10-21-14(18-12)9-17-15(20)11-6-7-13(16-8-11)19(3)5-2/h6-8,10H,4-5,9H2,1-3H3,(H,17,20)
• InChIKey: VSXFIQGOQFZYIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.314305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0811663
• LogD (pH = 7.4): 2.1761703
• Log P: 2.1775374
• 摩尔折射率: 85.7333 cm^3
• 极化性: 31.755453 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.69
• LOG S: -4.91
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4