5-fluoro-N4,N4-dimethyl-N2-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 499528
• 分子式: C17H19FN6
• 平均质量: 326.3713632
• 单一同位素质量: 326.16552286
• SMILES: n1c(c(cnc1NCCc1cn(nc1)c1ccccc1)F)N(C)C
• Canonical SMILES: CN(c1nc(NCCc2cnn(c2)c2ccccc2)ncc1F)C
• InChI: InChI=1S/C17H19FN6/c1-23(2)16-15(18)11-20-17(22-16)19-9-8-13-10-21-24(12-13)14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3,(H,19,20,22)
• InChIKey: AIPZOKYWSGBYSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4,N4-dimethyl-N2-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4,N4-dimethyl-N2-[2-(1-phenylpyrazol-4-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.205704
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9512095
• LogD (pH = 7.4): 3.1423228
• Log P: 3.1454558
• 摩尔折射率: 95.5499 cm^3
• 极化性: 34.433678 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.0
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6