N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase编号: 431581
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(nccc1c1ccncc1)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNc2nccc(n2)c2ccncc2)ccc1OC
• InChI: InChI=1S/C19H20N4O2/c1-24-17-4-3-14(13-18(17)25-2)5-11-21-19-22-12-8-16(23-19)15-6-9-20-10-7-15/h3-4,6-10,12-13H,5,11H2,1-2H3,(H,21,22,23)
• InChIKey: WYNHOXIBGBPBDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.609757
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6914065
• LogD (pH = 7.4): 2.7141974
• Log P: 2.7144947
• 摩尔折射率: 97.7634 cm^3
• 极化性: 37.97359 Å^3
• 极化表面积: 69.16 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: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.08
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 7