5-methyl-N2-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 533162
• 分子式: C15H16N6
• 平均质量: 280.32774
• 单一同位素质量: 280.14364454
• SMILES: n1c(c(cnc1NCc1cn(nc1)c1ccccc1)C)N
• Canonical SMILES: Cc1cnc(nc1N)NCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C15H16N6/c1-11-7-17-15(20-14(11)16)18-8-12-9-19-21(10-12)13-5-3-2-4-6-13/h2-7,9-10H,8H2,1H3,(H3,16,17,18,20)
• InChIKey: XUJZVYXVQXVWCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N2-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-methyl-N2-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-2,4-diamine
• 别名: 5-methyl-N~2~-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 15.315207
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0548266
• LogD (pH = 7.4): 2.1261697
• Log P: 2.2905443
• 摩尔折射率: 85.8915 cm^3
• 极化性: 31.087994 Å^3
• 极化表面积: 81.65 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: 2
• Log P: 2.44
• LOG S: -3.33
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 4