N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-amine

• ChemBase编号: 422390
• 分子式: C20H18FN7
• 平均质量: 375.4022232
• 单一同位素质量: 375.16077183
• SMILES: c1(cn(nc1)c1ccc(cc1)F)c1nc(ncc1)NCc1nc(cc(n1)C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)c1ccnc(n1)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C20H18FN7/c1-13-9-14(2)26-19(25-13)11-23-20-22-8-7-18(27-20)15-10-24-28(12-15)17-5-3-16(21)4-6-17/h3-10,12H,11H2,1-2H3,(H,22,23,27)
• InChIKey: CTCNTUDECZLGHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-amine
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-[1-(4-fluorophenyl)pyrazol-4-yl]pyrimidin-2-amine
• 别名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-amine

理论计算性质

JChem

• 摩尔折射率: 106.175 cm^3
• 极化性: 40.53112 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.330878
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.033845
• LogD (pH = 7.4): 3.0357618
• Log P: 3.0357869

Provided by Chembridge

• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.55