N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 472898
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: c1(nc(cc(n1)C)NCc1c(n2cncc2)cccc1)c1cnccc1
• Canonical SMILES: Cc1cc(NCc2ccccc2n2ccnc2)nc(n1)c1cccnc1
• InChI: InChI=1S/C20H18N6/c1-15-11-19(25-20(24-15)17-6-4-8-21-12-17)23-13-16-5-2-3-7-18(16)26-10-9-22-14-26/h2-12,14H,13H2,1H3,(H,23,24,25)
• InChIKey: XNXABIWYQPAKJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-6-methyl-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.948105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8899229
• LogD (pH = 7.4): 2.9271243
• Log P: 2.9752252
• 摩尔折射率: 123.6363 cm^3
• 极化性: 39.36599 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.19
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5