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

• ChemBase编号: 433832
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c12c([nH]cn1)CCN(C2)Cc1ccc(OCC(=O)N2CCOCC2)cc1
• Canonical SMILES: O=C(N1CCOCC1)COc1ccc(cc1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C19H24N4O3/c24-19(23-7-9-25-10-8-23)13-26-16-3-1-15(2-4-16)11-22-6-5-17-18(12-22)21-14-20-17/h1-4,14H,5-13H2,(H,20,21)
• InChIKey: KVKWPSPTLFLLAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.044134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9489429
• LogD (pH = 7.4): -0.28491986
• Log P: 0.07552684
• 摩尔折射率: 98.1813 cm^3
• 极化性: 37.727623 Å^3
• 极化表面积: 70.69 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: 1
• Log P: -0.08
• LOG S: -3.04
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5