6-methyl-N4-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 414879
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: c1(cn(nc1)c1ccccc1)C(Nc1nc(nc(c1)C)N)C
• Canonical SMILES: Cc1cc(nc(n1)N)NC(c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C16H18N6/c1-11-8-15(21-16(17)19-11)20-12(2)13-9-18-22(10-13)14-6-4-3-5-7-14/h3-10,12H,1-2H3,(H3,17,19,20,21)
• InChIKey: HOKRLFTYVGASNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-[1-(1-phenylpyrazol-4-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 6-methyl-N~4~-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.028181
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.472047
• LogD (pH = 7.4): 1.5745392
• Log P: 2.325068
• 摩尔折射率: 89.8606 cm^3
• 极化性: 32.929665 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: 2.8
• LOG S: -3.74
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 4