5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)pyrimidin-2-amine

• ChemBase编号: 620152
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(c2nc(ncc2C)NCCc2ccccc2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(NCCc2ccccc2)ncc1C
• InChI: InChI=1S/C17H19N5/c1-13-10-19-17(18-9-8-14-6-4-3-5-7-14)21-16(13)15-11-20-22(2)12-15/h3-7,10-12H,8-9H2,1-2H3,(H,18,19,21)
• InChIKey: VPRAFDZJOYOUDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-(1-methylpyrazol-4-yl)-N-(2-phenylethyl)pyrimidin-2-amine
• 别名: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.261177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1871965
• LogD (pH = 7.4): 3.188771
• Log P: 3.188791
• 摩尔折射率: 100.9385 cm^3
• 极化性: 34.19524 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.08
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5