N-[2-(3,5-dimethoxyphenyl)ethyl]-6-(1-methylpiperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 768467
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1c(ncnc1NCCc1cc(cc(c1)OC)OC)C1CCN(CC1)C
• Canonical SMILES: COc1cc(CCNc2ncnc(c2)C2CCN(CC2)C)cc(c1)OC
• InChI: InChI=1S/C20H28N4O2/c1-24-8-5-16(6-9-24)19-13-20(23-14-22-19)21-7-4-15-10-17(25-2)12-18(11-15)26-3/h10-14,16H,4-9H2,1-3H3,(H,21,22,23)
• InChIKey: KYYAOPNKCWIKKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethoxyphenyl)ethyl]-6-(1-methylpiperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(3,5-dimethoxyphenyl)ethyl]-6-(1-methylpiperidin-4-yl)pyrimidin-4-amine
• 别名: N-[2-(3,5-dimethoxyphenyl)ethyl]-6-(1-methylpiperidin-4-yl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5344909
• LogD (pH = 7.4): 1.2334254
• Log P: 2.4327588
• 摩尔折射率: 105.8414 cm^3
• 极化性: 39.676594 Å^3
• 极化表面积: 59.51 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: 3.08
• LOG S: -3.42
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 7