4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}oxane-4-carbonitrile

• ChemBase编号: 673028
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: N1(C(=O)C2(C#N)CCOCC2)Cc2c([nH]cn2)CC1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C13H16N4O2/c14-8-13(2-5-19-6-3-13)12(18)17-4-1-10-11(7-17)16-9-15-10/h9H,1-7H2,(H,15,16)
• InChIKey: QQFLLDAJYYBJQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}oxane-4-carbonitrile
• IUPAC传统名: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}oxane-4-carbonitrile
• 别名: 4-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)tetrahydro-2H-pyran-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 12.444826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4689093
• LogD (pH = 7.4): -0.9542823
• Log P: -0.93761146
• 摩尔折射率: 68.5502 cm^3
• 极化性: 25.900309 Å^3
• 极化表面积: 82.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.0
• LOG S: -1.82
• 极化表面积: 82.01 Å^2
• 可自由旋转的化学键: 1