1-(azepan-1-yl)-2-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 498841
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)CC(=O)N1CCCCCC1
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)CC(=O)N1CCCCCC1
• InChI: InChI=1S/C21H28N4O2/c1-27-17-8-6-16(7-9-17)21-22-18-10-13-24(14-19(18)23-21)15-20(26)25-11-4-2-3-5-12-25/h6-9H,2-5,10-15H2,1H3,(H,22,23)
• InChIKey: CEPSGPDTLYHYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-2-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 1-(azepan-1-yl)-2-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-(2-azepan-1-yl-2-oxoethyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.323978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0722566
• LogD (pH = 7.4): 1.8602462
• Log P: 1.8892592
• 摩尔折射率: 116.3388 cm^3
• 极化性: 41.373955 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.67
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4