6-[({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-2-methylpyrimidin-4-ol

• ChemBase编号: 682102
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CNc2cc(nc3n2nc(c3C)C)c2ccccc2)nc(n1)C
• InChI: InChI=1S/C20H20N6O/c1-12-13(2)25-26-18(21-11-16-9-19(27)23-14(3)22-16)10-17(24-20(12)26)15-7-5-4-6-8-15/h4-10,21H,11H2,1-3H3,(H,22,23,27)
• InChIKey: RLXXOYLMGMHVDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-2-methylpyrimidin-4-ol
• 别名: 6-{[(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.959436
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.83405
• LogD (pH = 7.4): 3.8343115
• Log P: 3.8343267
• 摩尔折射率: 115.2911 cm^3
• 极化性: 40.010353 Å^3
• 极化表面积: 88.23 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: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.43
• 极化表面积: 88.23 Å^2
• 可自由旋转的化学键: 4