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

• ChemBase编号: 372209
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: n12c(nc(cc1NCc1cc(ncn1)O)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1ncnc(c1)O)c1ccccc1
• InChI: InChI=1S/C18H16N6O/c1-12-7-17-22-15(13-5-3-2-4-6-13)9-16(24(17)23-12)19-10-14-8-18(25)21-11-20-14/h2-9,11,19H,10H2,1H3,(H,20,21,25)
• InChIKey: FIBLWSKCQYUYSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.683352
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5524905
• LogD (pH = 7.4): 2.552788
• Log P: 2.5528145
• 摩尔折射率: 105.6255 cm^3
• 极化性: 36.482624 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: 1.14
• LOG S: -2.6
• 极化表面积: 88.23 Å^2
• 可自由旋转的化学键: 4