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

• ChemBase编号: 855227
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12c([nH]cn1)CCN(C(=O)CC1OCCN(C1)Cc1ccccc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CC1OCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c24-19(23-7-6-17-18(13-23)21-14-20-17)10-16-12-22(8-9-25-16)11-15-4-2-1-3-5-15/h1-5,14,16H,6-13H2,(H,20,21)
• InChIKey: LRNVQFRWZWAMPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4448395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5407135
• LogD (pH = 7.4): 0.35864326
• Log P: 0.5299779
• 摩尔折射率: 96.0877 cm^3
• 极化性: 37.116055 Å^3
• 极化表面积: 61.46 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: 0.39
• LOG S: -2.02
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4