[2-(4,6-dimethylpyrimidin-2-yl)ethyl]({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 820619
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c1(c(c[nH]n1)CNCCc1nc(cc(n1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1cc(C)nc(n1)CCNCc1c[nH]nc1c1cccc2c1cccc2
• InChI: InChI=1S/C22H23N5/c1-15-12-16(2)26-21(25-15)10-11-23-13-18-14-24-27-22(18)20-9-5-7-17-6-3-4-8-19(17)20/h3-9,12,14,23H,10-11,13H2,1-2H3,(H,24,27)
• InChIKey: DBLQJKFSPIYDJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4,6-dimethylpyrimidin-2-yl)ethyl]({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(4,6-dimethylpyrimidin-2-yl)ethyl]({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine
• 别名: 2-(4,6-dimethyl-2-pyrimidinyl)-N-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 14.396801
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49753246
• LogD (pH = 7.4): 1.8923473
• Log P: 3.707285
• 摩尔折射率: 108.8778 cm^3
• 极化性: 44.02443 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.66
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6