2-(4-methyl-6-{[1-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}pyrimidin-2-yl)phenol

• ChemBase编号: 424880
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(nc(NC(c2cn(nc2)C)C)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NC(c2cnn(c2)C)C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C17H19N5O/c1-11-8-16(20-12(2)13-9-18-22(3)10-13)21-17(19-11)14-6-4-5-7-15(14)23/h4-10,12,23H,1-3H3,(H,19,20,21)
• InChIKey: OUXMMLKSSCMIDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-6-{[1-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}pyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-methyl-6-{[1-(1-methylpyrazol-4-yl)ethyl]amino}pyrimidin-2-yl)phenol
• 别名: 2-(4-methyl-6-{[1-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}pyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.352843
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6441953
• LogD (pH = 7.4): 2.613114
• Log P: 2.8090982
• 摩尔折射率: 113.1479 cm^3
• 极化性: 34.16127 Å^3
• 极化表面积: 75.86 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: 2
• Log P: 2.25
• LOG S: -1.67
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4