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

• ChemBase编号: 724741
• 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)NCCc1cc(ncn1)O
• Canonical SMILES: Oc1ncnc(c1)CCNc1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C20H20N6O/c1-13-14(2)25-26-18(21-9-8-16-10-19(27)23-12-22-16)11-17(24-20(13)26)15-6-4-3-5-7-15/h3-7,10-12,21H,8-9H2,1-2H3,(H,22,23,27)
• InChIKey: NUQUJXJUOHPVFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.427019
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3029642
• LogD (pH = 7.4): 3.303241
• Log P: 3.3032486
• 摩尔折射率: 115.3661 cm^3
• 极化性: 40.011543 Å^3
• 极化表面积: 88.23 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: 5
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.67
• 极化表面积: 88.23 Å^2
• 可自由旋转的化学键: 5