N-(4-{5-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)acetamide

• ChemBase编号: 533774
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ccc(NC(=O)C)cc1)Cc1[nH]c(nc1C)CC
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCc2c(C1c1ccc(cc1)NC(=O)C)nc[nH]2)C
• InChI: InChI=1S/C21H26N6O/c1-4-19-24-13(2)18(26-19)11-27-10-9-17-20(23-12-22-17)21(27)15-5-7-16(8-6-15)25-14(3)28/h5-8,12,21H,4,9-11H2,1-3H3,(H,22,23)(H,24,26)(H,25,28)
• InChIKey: ZIDPPRCNGRHEOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{5-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{5-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)acetamide
• 别名: N-(4-{5-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.910136
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7103541
• LogD (pH = 7.4): 1.0978264
• Log P: 1.2639474
• 摩尔折射率: 110.6557 cm^3
• 极化性: 41.46959 Å^3
• 极化表面积: 89.7 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: 4
• 质子供体: 3
• Log P: -0.29
• LOG S: -3.02
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 5