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

• ChemBase编号: 755208
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c12C(N(Cc3ncccc3)CCc1[nH]cn2)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C1N(CCc2c1nc[nH]2)Cc1ccccn1
• InChI: InChI=1S/C20H21N5O/c1-14(26)24-16-7-5-15(6-8-16)20-19-18(22-13-23-19)9-11-25(20)12-17-4-2-3-10-21-17/h2-8,10,13,20H,9,11-12H2,1H3,(H,22,23)(H,24,26)
• InChIKey: YFOKSVOHBDMZLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.922475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5024635
• LogD (pH = 7.4): 1.3198147
• Log P: 1.371245
• 摩尔折射率: 101.4852 cm^3
• 极化性: 38.385933 Å^3
• 极化表面积: 73.91 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: 2
• Log P: -0.19
• LOG S: -1.58
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4