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

• ChemBase编号: 665708
• 分子式: C12H17FN6
• 平均质量: 264.3019832
• 单一同位素质量: 264.14987279
• SMILES: n1c(ncc(c1N(C)C)F)N(CCn1nccc1)C
• Canonical SMILES: CN(c1ncc(c(n1)N(C)C)F)CCn1cccn1
• InChI: InChI=1S/C12H17FN6/c1-17(2)11-10(13)9-14-12(16-11)18(3)7-8-19-6-4-5-15-19/h4-6,9H,7-8H2,1-3H3
• InChIKey: XTABGVXUNFDHJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7694454
• LogD (pH = 7.4): 1.9092143
• Log P: 1.9113495
• 摩尔折射率: 85.0478 cm^3
• 极化性: 26.069572 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 3.03
• LOG S: -2.51
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5