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

• ChemBase编号: 566970
• 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)Cc1n(ccn1)C(C)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C1N(CCc2c1nc[nH]2)Cc1nccn1C(C)C
• InChI: InChI=1S/C21H26N6O/c1-14(2)27-11-9-22-19(27)12-26-10-8-18-20(24-13-23-18)21(26)16-4-6-17(7-5-16)25-15(3)28/h4-7,9,11,13-14,21H,8,10,12H2,1-3H3,(H,23,24)(H,25,28)
• InChIKey: OJGSQGNWZPHFLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)phenyl]acetamide
• IUPAC传统名: N-(4-{5-[(1-isopropylimidazol-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)acetamide
• 别名: N-(4-{5-[(1-isopropyl-1H-imidazol-2-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: 12.922459
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17184462
• LogD (pH = 7.4): 1.39738
• Log P: 1.459201
• 摩尔折射率: 110.5102 cm^3
• 极化性: 41.54277 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 0.81
• LOG S: -2.65
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5