5-methyl-2-(2-phenylphenyl)pyrimidin-4-amine

• ChemBase编号: 435978
• 分子式: C17H15N3
• 平均质量: 261.3211
• 单一同位素质量: 261.1265975
• SMILES: n1c(ncc(c1N)C)c1c(c2ccccc2)cccc1
• Canonical SMILES: Cc1cnc(nc1N)c1ccccc1c1ccccc1
• InChI: InChI=1S/C17H15N3/c1-12-11-19-17(20-16(12)18)15-10-6-5-9-14(15)13-7-3-2-4-8-13/h2-11H,1H3,(H2,18,19,20)
• InChIKey: JPICDHJESPERQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(2-phenylphenyl)pyrimidin-4-amine
• IUPAC传统名: 5-methyl-2-(2-phenylphenyl)pyrimidin-4-amine
• 别名: 2-(2-biphenylyl)-5-methyl-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1846128
• LogD (pH = 7.4): 4.3969493
• Log P: 4.4004855
• 摩尔折射率: 93.3247 cm^3
• 极化性: 32.806374 Å^3
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.11
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 2