N-(1H-imidazol-2-ylmethyl)-N,6-dimethyl-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 371987
• 分子式: C15H16N6
• 平均质量: 280.32774
• 单一同位素质量: 280.14364454
• SMILES: n1c(nc(cc1N(Cc1ncc[nH]1)C)C)c1cnccc1
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C15H16N6/c1-11-8-14(21(2)10-13-17-6-7-18-13)20-15(19-11)12-4-3-5-16-9-12/h3-9H,10H2,1-2H3,(H,17,18)
• InChIKey: KDSDZOBPRJMAJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N,6-dimethyl-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N,6-dimethyl-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N-(1H-imidazol-2-ylmethyl)-N,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.608435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.82604223
• LogD (pH = 7.4): 1.89518
• Log P: 1.9301028
• 摩尔折射率: 92.2045 cm^3
• 极化性: 30.907087 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.45
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4