2-(1-ethylpiperidin-4-yl)-1-[4-(pyridin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 613589
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ccncc1)C(=O)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C20H27N5O/c1-2-24-10-5-15(6-11-24)13-18(26)25-12-7-17-19(23-14-22-17)20(25)16-3-8-21-9-4-16/h3-4,8-9,14-15,20H,2,5-7,10-13H2,1H3,(H,22,23)
• InChIKey: HMBOWPAAJHYCNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-1-[4-(pyridin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-1-[4-(pyridin-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-[(1-ethylpiperidin-4-yl)acetyl]-4-pyridin-4-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.332944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1840029
• LogD (pH = 7.4): -1.0805727
• Log P: 0.5865192
• 摩尔折射率: 101.853 cm^3
• 极化性: 39.203373 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -0.99
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4