N-methyl-2-propyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 655234
• 分子式: C18H19N3OS2
• 平均质量: 357.49296
• 单一同位素质量: 357.09695424
• SMILES: n1c(scc1CN(C(=O)c1cc(ncc1)CCC)C)c1sccc1
• Canonical SMILES: CCCc1nccc(c1)C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C18H19N3OS2/c1-3-5-14-10-13(7-8-19-14)18(22)21(2)11-15-12-24-17(20-15)16-6-4-9-23-16/h4,6-10,12H,3,5,11H2,1-2H3
• InChIKey: NJUOSXKGLWHCSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-propyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: N-methyl-2-propyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-4-carboxamide
• 别名: N-methyl-2-propyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}isonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5874329
• LogD (pH = 7.4): 3.5965786
• Log P: 3.5966966
• 摩尔折射率: 107.8826 cm^3
• 极化性: 37.715954 Å^3
• 极化表面积: 46.09 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: 3.1
• LOG S: -4.45
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6