5-fluoro-N4,N4-dimethyl-N2-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 777093
• 分子式: C17H19FN6
• 平均质量: 326.3713632
• 单一同位素质量: 326.16552286
• SMILES: n1c(c(cnc1NCc1c(Cn2nccc2)cccc1)F)N(C)C
• Canonical SMILES: CN(c1nc(NCc2ccccc2Cn2cccn2)ncc1F)C
• InChI: InChI=1S/C17H19FN6/c1-23(2)16-15(18)11-20-17(22-16)19-10-13-6-3-4-7-14(13)12-24-9-5-8-21-24/h3-9,11H,10,12H2,1-2H3,(H,19,20,22)
• InChIKey: SLZHRZWAPCUUIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4,N4-dimethyl-N2-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4,N4-dimethyl-N2-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-[2-(1H-pyrazol-1-ylmethyl)benzyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.076478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.743713
• LogD (pH = 7.4): 2.920469
• Log P: 2.9233093
• 摩尔折射率: 105.9492 cm^3
• 极化性: 33.76559 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: 2.2
• LOG S: -3.74
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6