2-({4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)ethan-1-ol

• ChemBase编号: 437164
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(cn(nc1)c1cc(ccc1)C)c1nc(ncc1)NCCO
• Canonical SMILES: OCCNc1nccc(n1)c1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C16H17N5O/c1-12-3-2-4-14(9-12)21-11-13(10-19-21)15-5-6-17-16(20-15)18-7-8-22/h2-6,9-11,22H,7-8H2,1H3,(H,17,18,20)
• InChIKey: FZXGZNQISSBKKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({4-[1-(3-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl}amino)ethanol
• 别名: 2-({4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-2-pyrimidinyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 14.609494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1413057
• LogD (pH = 7.4): 2.1434853
• Log P: 2.1435132
• 摩尔折射率: 87.3215 cm^3
• 极化性: 33.794476 Å^3
• 极化表面积: 75.86 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: 2
• Log P: 2.59
• LOG S: -3.57
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5