4-[5-(5-methyl-1-benzofuran-2-carbonyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine

• ChemBase编号: 579205
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: N1(C(=O)c2oc3c(c2)cc(cc3)C)C(c2c(nc[nH]2)CC1)c1ccncc1
• Canonical SMILES: Cc1ccc2c(c1)cc(o2)C(=O)N1CCc2c(C1c1ccncc1)[nH]cn2
• InChI: InChI=1S/C21H18N4O2/c1-13-2-3-17-15(10-13)11-18(27-17)21(26)25-9-6-16-19(24-12-23-16)20(25)14-4-7-22-8-5-14/h2-5,7-8,10-12,20H,6,9H2,1H3,(H,23,24)
• InChIKey: MVDJAJUGTCXULQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(5-methyl-1-benzofuran-2-carbonyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• IUPAC传统名: 4-[5-(5-methyl-1-benzofuran-2-carbonyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• 别名: 5-[(5-methyl-1-benzofuran-2-yl)carbonyl]-4-pyridin-4-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.118464
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3445289
• LogD (pH = 7.4): 2.0044646
• Log P: 2.026068
• 摩尔折射率: 100.9922 cm^3
• 极化性: 39.198402 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.05
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2