N2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 863652
• 分子式: C14H21FN6
• 平均质量: 292.3551432
• 单一同位素质量: 292.18117292
• SMILES: n1c(c(cnc1NCCCc1c([nH]nc1C)C)F)N(C)C
• Canonical SMILES: CN(c1nc(NCCCc2c(C)n[nH]c2C)ncc1F)C
• InChI: InChI=1S/C14H21FN6/c1-9-11(10(2)20-19-9)6-5-7-16-14-17-8-12(15)13(18-14)21(3)4/h8H,5-7H2,1-4H3,(H,19,20)(H,16,17,18)
• InChIKey: BXPDHEZMWJZDQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.110836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9402862
• LogD (pH = 7.4): 2.1361194
• Log P: 2.1393213
• 摩尔折射率: 85.2178 cm^3
• 极化性: 29.579155 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 2.33
• LOG S: -3.6
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6