6-[2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-2-methylpyrimidin-4-ol

• ChemBase编号: 489974
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCCc1nc(nc(c1)O)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C17H18FN5O/c1-11-21-15(8-16(24)22-11)6-7-19-9-13-10-20-23-17(13)12-2-4-14(18)5-3-12/h2-5,8,10,19H,6-7,9H2,1H3,(H,20,23)(H,21,22,24)
• InChIKey: KBVGCZMSPOVHPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-2-methylpyrimidin-4-ol
• 别名: 6-[2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.708509
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.24143878
• LogD (pH = 7.4): 1.0767269
• Log P: 2.9995823
• 摩尔折射率: 90.3469 cm^3
• 极化性: 34.878185 Å^3
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.36
• LOG S: -2.59
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 6