4-(4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 708739
• 分子式: C19H22FN7
• 平均质量: 367.4232832
• 单一同位素质量: 367.19207196
• SMILES: n1c(N2CCN(Cc3c(n4nccc4)ccc(c3)F)CC2)cc(nc1N)C
• Canonical SMILES: Fc1ccc(c(c1)CN1CCN(CC1)c1cc(C)nc(n1)N)n1cccn1
• InChI: InChI=1S/C19H22FN7/c1-14-11-18(24-19(21)23-14)26-9-7-25(8-10-26)13-15-12-16(20)3-4-17(15)27-6-2-5-22-27/h2-6,11-12H,7-10,13H2,1H3,(H2,21,23,24)
• InChIKey: YJVRLLVFMMMRSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.019035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8117609
• LogD (pH = 7.4): 1.6937213
• Log P: 2.5335803
• 摩尔折射率: 105.9431 cm^3
• 极化性: 38.90805 Å^3
• 极化表面积: 76.1 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: 1
• Log P: 2.49
• LOG S: -3.0
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 4