methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine

• ChemBase编号: 729490
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(n2c(nc1C)cccc2)CN(CCc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1c(C)nc2n1cccc2)CCc1cnn(c1)C
• InChI: InChI=1S/C16H21N5/c1-13-15(21-8-5-4-6-16(21)18-13)12-19(2)9-7-14-10-17-20(3)11-14/h4-6,8,10-11H,7,9,12H2,1-3H3
• InChIKey: OFKPSABSRVKBPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• IUPAC传统名: methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.93863
• LogD (pH = 7.4): -0.050270855
• Log P: 1.1933118
• 摩尔折射率: 97.2191 cm^3
• 极化性: 32.027374 Å^3
• 极化表面积: 38.36 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: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -1.64
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 5