N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-methoxy-N-methylpyrimidin-4-amine

• ChemBase编号: 380700
• 分子式: C16H16FN5O
• 平均质量: 313.3295432
• 单一同位素质量: 313.13388838
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(c1cc(ncn1)OC)C
• Canonical SMILES: COc1ncnc(c1)N(Cc1cn[nH]c1c1ccc(cc1)F)C
• InChI: InChI=1S/C16H16FN5O/c1-22(14-7-15(23-2)19-10-18-14)9-12-8-20-21-16(12)11-3-5-13(17)6-4-11/h3-8,10H,9H2,1-2H3,(H,20,21)
• InChIKey: KNGVLDSWTYGSQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-methoxy-N-methylpyrimidin-4-amine
• IUPAC传统名: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-6-methoxy-N-methylpyrimidin-4-amine
• 别名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-methoxy-N-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.588391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8590283
• LogD (pH = 7.4): 2.9266455
• Log P: 2.9276087
• 摩尔折射率: 87.7712 cm^3
• 极化性: 32.869854 Å^3
• 极化表面积: 66.93 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: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.38
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5