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

• ChemBase编号: 576434
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: N1(C(=O)C(N2CCOCC2)c2cnccc2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H21N5O2/c23-17(22-5-3-14-15(11-22)20-12-19-14)16(13-2-1-4-18-10-13)21-6-8-24-9-7-21/h1-2,4,10,12,16H,3,5-9,11H2,(H,19,20)
• InChIKey: PQJWOGRHWNFWRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4336662
• LogD (pH = 7.4): -0.79108036
• Log P: -0.77251804
• 摩尔折射率: 89.3065 cm^3
• 极化性: 34.389114 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -1.08
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 3