5-ethyl-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine

• ChemBase编号: 367849
• 分子式: C13H16N4
• 平均质量: 228.29294
• 单一同位素质量: 228.13749653
• SMILES: c12C(c3ncc(cc3)CC)NCCc2[nH]cn1
• Canonical SMILES: CCc1ccc(nc1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C13H16N4/c1-2-9-3-4-10(15-7-9)12-13-11(5-6-14-12)16-8-17-13/h3-4,7-8,12,14H,2,5-6H2,1H3,(H,16,17)
• InChIKey: FYWPTAFXLDBXRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• IUPAC传统名: 5-ethyl-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• 别名: 4-(5-ethylpyridin-2-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.924516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.22245184
• LogD (pH = 7.4): 1.2150629
• Log P: 1.288382
• 摩尔折射率: 66.5073 cm^3
• 极化性: 25.68023 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 0.28
• LOG S: 0.64
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 2