{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 433789
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(C(c1ncncc1)C)C
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H23N5O2/c1-14(17-6-7-21-13-22-17)24(2)11-16-12-25(3)23-20(16)15-4-5-18-19(10-15)27-9-8-26-18/h4-7,10,12-14H,8-9,11H2,1-3H3
• InChIKey: NILQBGYRGNBCJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyl-1-(4-pyrimidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.78744835
• LogD (pH = 7.4): 2.1811333
• Log P: 2.3399098
• 摩尔折射率: 114.4743 cm^3
• 极化性: 40.843147 Å^3
• 极化表面积: 65.3 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: 7
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.19
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 5