N,N-diethyl-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}benzamide

• ChemBase编号: 501712
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1c([nH]c2c1CNCC2)c1cc(C(=O)N(CC)CC)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)c1nc2c([nH]1)CCNC2)CC
• InChI: InChI=1S/C17H22N4O/c1-3-21(4-2)17(22)13-7-5-6-12(10-13)16-19-14-8-9-18-11-15(14)20-16/h5-7,10,18H,3-4,8-9,11H2,1-2H3,(H,19,20)
• InChIKey: ZSAAHQNWKYQTMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.212221
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3003075
• LogD (pH = 7.4): 0.42527044
• Log P: 1.2621633
• 摩尔折射率: 98.5067 cm^3
• 极化性: 33.847084 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.91
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4