N2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 383688
• 分子式: C14H21FN6
• 平均质量: 292.3551432
• 单一同位素质量: 292.18117292
• SMILES: n1c(c(cnc1NCc1cc(n[nH]1)C(C)(C)C)F)N(C)C
• Canonical SMILES: CN(c1nc(NCc2[nH]nc(c2)C(C)(C)C)ncc1F)C
• InChI: InChI=1S/C14H21FN6/c1-14(2,3)11-6-9(19-20-11)7-16-13-17-8-10(15)12(18-13)21(4)5/h6,8H,7H2,1-5H3,(H,19,20)(H,16,17,18)
• InChIKey: SMQXKSGUHRIZQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.139843
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.750252
• LogD (pH = 7.4): 2.923304
• Log P: 2.9260678
• 摩尔折射率: 84.292 cm^3
• 极化性: 29.725788 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 2.25
• LOG S: -3.2
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5