2-{5-[4-(2-amino-6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 784156
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N1CCN(c2nc(nc(c2)C)N)CC1
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C19H21N7O2/c1-12-10-17(22-19(20)21-12)25-6-8-26(9-7-25)18(28)15-11-14(23-24-15)13-4-2-3-5-16(13)27/h2-5,10-11,27H,6-9H2,1H3,(H,23,24)(H2,20,21,22)
• InChIKey: HXYJPIODTVPGPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[4-(2-amino-6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 2-{5-[4-(2-amino-6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 2-(5-{[4-(2-amino-6-methyl-4-pyrimidinyl)-1-piperazinyl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.851531
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.22288619
• LogD (pH = 7.4): 0.90803313
• Log P: 1.2467587
• 摩尔折射率: 108.0041 cm^3
• 极化性: 40.02324 Å^3
• 极化表面积: 124.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.77
• LOG S: -2.04
• 极化表面积: 124.26 Å^2
• 可自由旋转的化学键: 3