N4-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 716970
• 分子式: C16H17FN6
• 平均质量: 312.3447832
• 单一同位素质量: 312.14987279
• SMILES: n1c(c(c(nc1N)C)C)NCc1cn(nc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CNc1nc(N)nc(c1C)C
• InChI: InChI=1S/C16H17FN6/c1-10-11(2)21-16(18)22-15(10)19-7-12-8-20-23(9-12)14-5-3-13(17)4-6-14/h3-6,8-9H,7H2,1-2H3,(H3,18,19,21,22)
• InChIKey: WZIXLNYEDAQOGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-5,6-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.823465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7615078
• LogD (pH = 7.4): 1.9836708
• Log P: 2.5646162
• 摩尔折射率: 90.6994 cm^3
• 极化性: 32.51265 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: 3.06
• LOG S: -3.22
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 4