2-methoxy-N-[1-methyl-2-(pyridin-3-yl)-5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-7-yl]acetamide

• ChemBase编号: 484212
• 分子式: C24H23N5O3S
• 平均质量: 461.53612
• 单一同位素质量: 461.15216062
• SMILES: c1(n(c2c(n1)cc(C(=O)N1Cc3c(scc3)CC1)cc2NC(=O)COC)C)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1cccnc1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C24H23N5O3S/c1-28-22-18(26-21(30)14-32-2)10-17(11-19(22)27-23(28)15-4-3-7-25-12-15)24(31)29-8-5-20-16(13-29)6-9-33-20/h3-4,6-7,9-12H,5,8,13-14H2,1-2H3,(H,26,30)
• InChIKey: CQYUCTIIAIIXCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-methyl-2-(pyridin-3-yl)-5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-7-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[3-methyl-2-(pyridin-3-yl)-6-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-benzodiazol-4-yl]acetamide
• 别名: N-[5-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-1-methyl-2-(3-pyridinyl)-1H-benzimidazol-7-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.536762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3002954
• LogD (pH = 7.4): 2.328698
• Log P: 2.329102
• 摩尔折射率: 137.9206 cm^3
• 极化性: 49.06615 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 2.46
• LOG S: -5.71
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4