5-fluoro-N4,N4-dimethyl-N2-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 525382
• 分子式: C16H17FN6
• 平均质量: 312.3447832
• 单一同位素质量: 312.14987279
• SMILES: n1c(c(cnc1NCc1c(n[nH]c1)c1ccccc1)F)N(C)C
• Canonical SMILES: CN(c1nc(NCc2c[nH]nc2c2ccccc2)ncc1F)C
• InChI: InChI=1S/C16H17FN6/c1-23(2)15-13(17)10-19-16(21-15)18-8-12-9-20-22-14(12)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,20,22)(H,18,19,21)
• InChIKey: XAKZUHIIIHSSDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.345597
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9290152
• LogD (pH = 7.4): 3.1054027
• Log P: 3.1082358
• 摩尔折射率: 90.8848 cm^3
• 极化性: 33.337612 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: 2.47
• LOG S: -3.22
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5