2-(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)-5-fluoropyrimidine

• ChemBase编号: 403942
• 分子式: C20H23FN6
• 平均质量: 366.4352232
• 单一同位素质量: 366.19682299
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CCN(c2ncc(cn2)F)CC1
• Canonical SMILES: Fc1cnc(nc1)N1CCN(CC1)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C20H23FN6/c1-15-10-16(2)18(19(11-15)27-5-3-4-24-27)14-25-6-8-26(9-7-25)20-22-12-17(21)13-23-20/h3-5,10-13H,6-9,14H2,1-2H3
• InChIKey: FRKJSNBLQQTJIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)-5-fluoropyrimidine
• IUPAC传统名: 2-(4-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)-5-fluoropyrimidine
• 别名: 2-{4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]piperazin-1-yl}-5-fluoropyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4179611
• LogD (pH = 7.4): 3.1410532
• Log P: 3.6635213
• 摩尔折射率: 106.4201 cm^3
• 极化性: 39.53412 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.24
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4