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

• ChemBase编号: 442997
• 分子式: C15H16N6
• 平均质量: 280.32774
• 单一同位素质量: 280.14364454
• SMILES: c1(nc(cc(n1)C)NCCc1nc[nH]c1)c1cnccc1
• Canonical SMILES: Cc1cc(NCCc2c[nH]cn2)nc(n1)c1cccnc1
• InChI: InChI=1S/C15H16N6/c1-11-7-14(18-6-4-13-9-17-10-19-13)21-15(20-11)12-3-2-5-16-8-12/h2-3,5,7-10H,4,6H2,1H3,(H,17,19)(H,18,20,21)
• InChIKey: BIYAIKWKUILKLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.448661
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.053062197
• LogD (pH = 7.4): 1.3498234
• Log P: 1.4379532
• 摩尔折射率: 92.8199 cm^3
• 极化性: 30.83236 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 1.43
• LOG S: -2.47
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5