2-(azepan-1-yl)-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 469324
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)C(N1CCCCCC1)C)C2
• Canonical SMILES: O=C(C(N1CCCCCC1)C)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-16(24-12-7-2-3-8-13-24)21(26)25-14-11-18-19(15-25)23-20(22-18)17-9-5-4-6-10-17/h4-6,9-10,16H,2-3,7-8,11-15H2,1H3,(H,22,23)
• InChIKey: NMNOHMDGJKSFHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 2-(azepan-1-yl)-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: 5-(2-azepan-1-ylpropanoyl)-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.740282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38807467
• LogD (pH = 7.4): 1.5082616
• Log P: 2.6156948
• 摩尔折射率: 114.3695 cm^3
• 极化性: 40.791676 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.75
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3