N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 489464
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c2nc(ncc2C)NCCc2cc(c(cc2)OC)OC)cn(nc1)C
• Canonical SMILES: COc1cc(CCNc2ncc(c(n2)c2cnn(c2)C)C)ccc1OC
• InChI: InChI=1S/C19H23N5O2/c1-13-10-21-19(23-18(13)15-11-22-24(2)12-15)20-8-7-14-5-6-16(25-3)17(9-14)26-4/h5-6,9-12H,7-8H2,1-4H3,(H,20,21,23)
• InChIKey: WWXHBTVIWWSLKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.261097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8718538
• LogD (pH = 7.4): 2.8734283
• Log P: 2.8734486
• 摩尔折射率: 113.8649 cm^3
• 极化性: 39.203167 Å^3
• 极化表面积: 74.09 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: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.23
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 7