2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 417960
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc2c([nH]1)CCN(C2)C(=O)COc1c(nc(cc1)C)CC)c1c[nH]nc1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C19H22N6O2/c1-3-14-17(5-4-12(2)22-14)27-11-18(26)25-7-6-15-16(10-25)24-19(23-15)13-8-20-21-9-13/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,20,21)(H,23,24)
• InChIKey: KJTSVYCVQKTRRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.113608
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.29745153
• LogD (pH = 7.4): 0.40815356
• Log P: 0.42718852
• 摩尔折射率: 111.0061 cm^3
• 极化性: 38.66402 Å^3
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.21
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 5