3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine

• ChemBase编号: 597788
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H18N4O2/c1-22-15-11(7-10-3-2-4-12(10)19-15)16(21)20-6-5-13-14(8-20)18-9-17-13/h7,9H,2-6,8H2,1H3,(H,17,18)
• InChIKey: CDGVIEJVHDYIQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine
• IUPAC传统名: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine
• 别名: 5-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2589094
• LogD (pH = 7.4): 0.77394754
• Log P: 0.79061675
• 摩尔折射率: 82.3497 cm^3
• 极化性: 30.657644 Å^3
• 极化表面积: 71.11 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: 1.36
• LOG S: -2.54
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2