2-(4-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-6-methylpyrimidin-2-yl)phenol

• ChemBase编号: 642397
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(nc(cc(n1)C)NCc1c(n(nc1)C)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCc2cnn(c2C)C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C17H19N5O/c1-11-8-16(18-9-13-10-19-22(3)12(13)2)21-17(20-11)14-6-4-5-7-15(14)23/h4-8,10,23H,9H2,1-3H3,(H,18,20,21)
• InChIKey: IYWLGGJNXOKDQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-6-methylpyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-{[(1,5-dimethylpyrazol-4-yl)methyl]amino}-6-methylpyrimidin-2-yl)phenol
• 别名: 2-(4-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-6-methylpyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.3550467
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3784437
• LogD (pH = 7.4): 2.3580747
• Log P: 2.5485575
• 摩尔折射率: 113.8788 cm^3
• 极化性: 34.082584 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: 2.36
• LOG S: -1.78
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4