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

• ChemBase编号: 777602
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C(=O)CCCNC(=O)C
• Canonical SMILES: CC(=O)NCCCC(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-13(23)19-10-5-8-17(24)22-11-9-15-16(12-22)21-18(20-15)14-6-3-2-4-7-14/h2-4,6-7H,5,8-12H2,1H3,(H,19,23)(H,20,21)
• InChIKey: AWCJTBATPMHYPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.74002
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.045169182
• LogD (pH = 7.4): 0.27686328
• Log P: 0.2808879
• 摩尔折射率: 101.9615 cm^3
• 极化性: 35.663307 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.04
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5