5-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)-N,N-dimethylpyridin-2-amine

• ChemBase编号: 620910
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1cnc(N(C)C)cc1)C
• Canonical SMILES: CN(Cc1ccc(nc1)N(C)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H25N5/c1-12-15(13(2)19-18-12)8-9-21(5)11-14-6-7-16(17-10-14)20(3)4/h6-7,10H,8-9,11H2,1-5H3,(H,18,19)
• InChIKey: DONRVEWKHXXDLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)-N,N-dimethylpyridin-2-amine
• 别名: 5-{[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]methyl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.27858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0580795
• LogD (pH = 7.4): 0.63985175
• Log P: 2.0477214
• 摩尔折射率: 89.9821 cm^3
• 极化性: 32.99189 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.24
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6