6-(1-benzothiophen-3-yl)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 429355
• 分子式: C21H20N4OS
• 平均质量: 376.4747
• 单一同位素质量: 376.13578228
• SMILES: c1(csc2c1cccc2)c1ncc(C(=O)N(Cc2n(ccn2)C)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)c1csc2c1cccc2)Cc1nccn1C
• InChI: InChI=1S/C21H20N4OS/c1-3-25(13-20-22-10-11-24(20)2)21(26)15-8-9-18(23-12-15)17-14-27-19-7-5-4-6-16(17)19/h4-12,14H,3,13H2,1-2H3
• InChIKey: PYAYSPMNLSZYMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-benzothiophen-3-yl)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(1-benzothiophen-3-yl)-N-ethyl-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(1-benzothien-3-yl)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.67328
• LogD (pH = 7.4): 3.2046535
• Log P: 3.2223198
• 摩尔折射率: 107.4169 cm^3
• 极化性: 43.104927 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.98
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5