3-[(4-{[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}-6-methylpyrimidin-2-yl)amino]phenol

• ChemBase编号: 349863
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c(n(nc1C)CCC)C)CNc1nc(nc(c1)C)Nc1cc(O)ccc1
• Canonical SMILES: CCCn1nc(c(c1C)CNc1cc(C)nc(n1)Nc1cccc(c1)O)C
• InChI: InChI=1S/C20H26N6O/c1-5-9-26-15(4)18(14(3)25-26)12-21-19-10-13(2)22-20(24-19)23-16-7-6-8-17(27)11-16/h6-8,10-11,27H,5,9,12H2,1-4H3,(H2,21,22,23,24)
• InChIKey: HYANDVQZZYEZAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}-6-methylpyrimidin-2-yl)amino]phenol
• IUPAC传统名: 3-[(4-{[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]amino}-6-methylpyrimidin-2-yl)amino]phenol
• 别名: 3-[(4-{[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}-6-methylpyrimidin-2-yl)amino]phenol

理论计算性质

JChem

• Acid pKa: 9.630844
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.2746522
• LogD (pH = 7.4): 3.346339
• Log P: 3.4260828
• 摩尔折射率: 120.764 cm^3
• 极化性: 39.98156 Å^3
• 极化表面积: 87.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.87
• LOG S: -4.89
• 极化表面积: 87.89 Å^2
• 可自由旋转的化学键: 7