4-(4-methylphenyl)-N-[2-(pyridin-3-yl)ethyl]-5-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase编号: 558581
• 分子式: C23H21N5
• 平均质量: 367.44634
• 单一同位素质量: 367.1796957
• SMILES: c1(c(cnc(n1)NCCc1cnccc1)c1ccncc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCCc2cccnc2)ncc1c1ccncc1
• InChI: InChI=1S/C23H21N5/c1-17-4-6-20(7-5-17)22-21(19-9-12-24-13-10-19)16-27-23(28-22)26-14-8-18-3-2-11-25-15-18/h2-7,9-13,15-16H,8,14H2,1H3,(H,26,27,28)
• InChIKey: XFEHGTBOJXUSPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenyl)-N-[2-(pyridin-3-yl)ethyl]-5-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(4-methylphenyl)-N-[2-(pyridin-3-yl)ethyl]-5-(pyridin-4-yl)pyrimidin-2-amine
• 别名: 4-(4-methylphenyl)-5-pyridin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.764776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6646404
• LogD (pH = 7.4): 3.9672787
• Log P: 3.9728115
• 摩尔折射率: 112.8575 cm^3
• 极化性: 44.872173 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -3.67
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 6