(3E)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]hex-3-en-1-one

• ChemBase编号: 639569
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C2)C(=O)C/C=C/CC
• Canonical SMILES: CC/C=C/CC(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C17H20N4O/c1-2-3-4-7-16(22)21-10-8-14-15(12-21)20-17(19-14)13-6-5-9-18-11-13/h3-6,9,11H,2,7-8,10,12H2,1H3,(H,19,20)/b4-3+
• InChIKey: NSDFQSKMRMQKNU-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]hex-3-en-1-one
• IUPAC传统名: (3E)-1-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]hex-3-en-1-one
• 别名: 5-[(3E)-hex-3-enoyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.449911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1461233
• LogD (pH = 7.4): 1.3125187
• Log P: 1.315145
• 摩尔折射率: 97.0932 cm^3
• 极化性: 33.322533 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.15
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4