N-(4-{5-[(2-methoxypyridin-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)acetamide

• ChemBase编号: 730545
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ccc(NC(=O)C)cc1)Cc1c(nccc1)OC
• Canonical SMILES: COc1ncccc1CN1CCc2c(C1c1ccc(cc1)NC(=O)C)nc[nH]2
• InChI: InChI=1S/C21H23N5O2/c1-14(27)25-17-7-5-15(6-8-17)20-19-18(23-13-24-19)9-11-26(20)12-16-4-3-10-22-21(16)28-2/h3-8,10,13,20H,9,11-12H2,1-2H3,(H,23,24)(H,25,27)
• InChIKey: ILDQUSFIWFDLAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{5-[(2-methoxypyridin-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{5-[(2-methoxypyridin-3-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)acetamide
• 别名: N-(4-{5-[(2-methoxypyridin-3-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.922492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8600625
• LogD (pH = 7.4): 1.6742285
• Log P: 1.7265594
• 摩尔折射率: 108.7841 cm^3
• 极化性: 40.907467 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5