N-(1H-imidazol-2-ylmethyl)-N,6-dimethyl-2-phenylpyrimidin-4-amine

• ChemBase编号: 720176
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: n1c(cc(nc1c1ccccc1)C)N(Cc1ncc[nH]1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C16H17N5/c1-12-10-15(21(2)11-14-17-8-9-18-14)20-16(19-12)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,17,18)
• InChIKey: IFBBZVRQUMUZBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N,6-dimethyl-2-phenylpyrimidin-4-amine
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N,6-dimethyl-2-phenylpyrimidin-4-amine
• 别名: N-(1H-imidazol-2-ylmethyl)-N,6-dimethyl-2-phenylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.608435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7951256
• LogD (pH = 7.4): 3.1148925
• Log P: 3.1638699
• 摩尔折射率: 94.3614 cm^3
• 极化性: 31.81116 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.62
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4