{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 481957
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN(C(c1ncncc1)C)C
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N5O2/c1-12(15-5-6-19-10-20-15)23(2)9-14-8-21-22-18(14)13-3-4-16-17(7-13)25-11-24-16/h3-8,10,12H,9,11H2,1-2H3,(H,21,22)
• InChIKey: XBOUTAHPIKQKHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.477415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7594681
• LogD (pH = 7.4): 2.1629193
• Log P: 2.3263347
• 摩尔折射率: 94.0678 cm^3
• 极化性: 37.236145 Å^3
• 极化表面积: 76.16 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: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.68
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 5