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

• ChemBase编号: 682181
• 分子式: C12H18N4O2
• 平均质量: 250.29692
• 单一同位素质量: 250.14297584
• SMILES: c12c([nH]cn1)CCN(C(=O)CC1NCCOC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CC1COCCN1
• InChI: InChI=1S/C12H18N4O2/c17-12(5-9-7-18-4-2-13-9)16-3-1-10-11(6-16)15-8-14-10/h8-9,13H,1-7H2,(H,14,15)
• InChIKey: FEHMYDYXIJWMJM-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-3-yl)ethan-1-one
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(morpholin-3-yl)ethanone
• 别名: 5-(morpholin-3-ylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444848
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3974714
• LogD (pH = 7.4): -2.1663234
• Log P: -1.5775431
• 摩尔折射率: 66.1804 cm^3
• 极化性: 25.716707 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.87
• LOG S: -0.74
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 2