N-methyl-5-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 834160
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1Cc2c(sc(c2)C(=O)NC)CC1
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C20H20N4O2S/c1-12-17(23-18(22-12)13-6-4-3-5-7-13)20(26)24-9-8-15-14(11-24)10-16(27-15)19(25)21-2/h3-7,10H,8-9,11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: BIWNMKBZMLENEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-5-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: N-methyl-5-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.562427
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6407683
• LogD (pH = 7.4): 2.6466084
• Log P: 2.6469488
• 摩尔折射率: 116.4456 cm^3
• 极化性: 39.753197 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.57
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3