2-(azepan-1-yl)-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 341653
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)CN1CCCCCC1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)CN1CCCCCC1
• InChI: InChI=1S/C21H28N4O2/c1-27-17-8-6-7-16(13-17)21-22-18-9-12-25(14-19(18)23-21)20(26)15-24-10-4-2-3-5-11-24/h6-8,13H,2-5,9-12,14-15H2,1H3,(H,22,23)
• InChIKey: YKODROICEPJMLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(azepan-1-yl)-1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-(azepan-1-ylacetyl)-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.679306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8689935
• LogD (pH = 7.4): 1.0349134
• Log P: 1.8892592
• 摩尔折射率: 116.3388 cm^3
• 极化性: 41.45586 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: 3.31
• LOG S: -4.71
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4