1-{4-[1-(2-ethoxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 645685
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c12C(N(C(=O)C)CCc1[nH]cn2)C1=CCCN(C1)CCOCC
• Canonical SMILES: CCOCCN1CCC=C(C1)C1N(CCc2c1nc[nH]2)C(=O)C
• InChI: InChI=1S/C17H26N4O2/c1-3-23-10-9-20-7-4-5-14(11-20)17-16-15(18-12-19-16)6-8-21(17)13(2)22/h5,12,17H,3-4,6-11H2,1-2H3,(H,18,19)
• InChIKey: WNCOQJLPVIUWOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.336493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9511971
• LogD (pH = 7.4): -0.9939061
• Log P: -0.32679573
• 摩尔折射率: 91.0275 cm^3
• 极化性: 34.65211 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.07
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5