N4-{1-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]ethyl}-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 632017
• 分子式: C16H17FN6
• 平均质量: 312.3447832
• 单一同位素质量: 312.14987279
• SMILES: n1(ncc(c1)C(Nc1nc(nc(c1)C)N)C)c1c(F)cccc1
• Canonical SMILES: Cc1cc(nc(n1)N)NC(c1cnn(c1)c1ccccc1F)C
• InChI: InChI=1S/C16H17FN6/c1-10-7-15(22-16(18)20-10)21-11(2)12-8-19-23(9-12)14-6-4-3-5-13(14)17/h3-9,11H,1-2H3,(H3,18,20,21,22)
• InChIKey: XDJPYTGNFNEFKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{1-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]ethyl}-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-{1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl}-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-{1-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]ethyl}-6-methyl-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.028181
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.61475074
• LogD (pH = 7.4): 1.7172412
• Log P: 2.4677699
• 摩尔折射率: 90.077 cm^3
• 极化性: 32.595318 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.16
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 4