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

• ChemBase编号: 836328
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12C(N(CCc1[nH]cn2)Cc1ccc(NC(=O)C)cc1)c1oc(cc1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCc2c(C1c1ccc(o1)C)nc[nH]2
• InChI: InChI=1S/C20H22N4O2/c1-13-3-8-18(26-13)20-19-17(21-12-22-19)9-10-24(20)11-15-4-6-16(7-5-15)23-14(2)25/h3-8,12,20H,9-11H2,1-2H3,(H,21,22)(H,23,25)
• InChIKey: NVRQIFHNKSBIPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.897968
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.65886784
• LogD (pH = 7.4): 1.6881628
• Log P: 1.7672535
• 摩尔折射率: 101.7049 cm^3
• 极化性: 37.91483 Å^3

Provided by Chembridge

• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.53