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

• ChemBase编号: 616167
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N1(C(=O)C(c2cc(ccc2)C)N(C)C)Cc2c([nH]cn2)CC1
• Canonical SMILES: CN(C(C(=O)N1CCc2c(C1)nc[nH]2)c1cccc(c1)C)C
• InChI: InChI=1S/C17H22N4O/c1-12-5-4-6-13(9-12)16(20(2)3)17(22)21-8-7-14-15(10-21)19-11-18-14/h4-6,9,11,16H,7-8,10H2,1-3H3,(H,18,19)
• InChIKey: LMITUYIPTJEJNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(3-methylphenyl)ethanone
• 别名: N,N-dimethyl-1-(3-methylphenyl)-2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.444827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2460573
• LogD (pH = 7.4): 0.8609467
• Log P: 1.1770762
• 摩尔折射率: 87.4301 cm^3
• 极化性: 33.388878 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.54
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3