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

• ChemBase编号: 506100
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN(C(c1ncncc1)C)C
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C19H23N5O2/c1-13(17-7-8-20-12-21-17)24(2)11-14-10-22-23-19(14)16-6-5-15(25-3)9-18(16)26-4/h5-10,12-13H,11H2,1-4H3,(H,22,23)
• InChIKey: RGMUHSDGVKCCLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.310685
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8252795
• LogD (pH = 7.4): 2.2257638
• Log P: 2.3877587
• 摩尔折射率: 101.2273 cm^3
• 极化性: 39.816387 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.0
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 5