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

• ChemBase编号: 356268
• 分子式: C18H15FN6O
• 平均质量: 350.3497032
• 单一同位素质量: 350.12913735
• SMILES: n12c(nc(cc1NCc1nc(nc(c1)O)C)c1ccc(cc1)F)ccn2
• Canonical SMILES: Fc1ccc(cc1)c1cc(NCc2cc(O)nc(n2)C)n2c(n1)ccn2
• InChI: InChI=1S/C18H15FN6O/c1-11-22-14(8-18(26)23-11)10-20-17-9-15(12-2-4-13(19)5-3-12)24-16-6-7-21-25(16)17/h2-9,20H,10H2,1H3,(H,22,23,26)
• InChIKey: OSVJCIRBIGHDCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-({[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)-2-methylpyrimidin-4-ol
• 别名: 6-({[5-(4-fluorophenyl)pyrazolo[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): 3.2807198
• LogD (pH = 7.4): 3.2807505
• Log P: 3.2807627
• 摩尔折射率: 105.8748 cm^3
• 极化性: 36.147392 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: 0.89
• LOG S: -2.52
• 极化表面积: 88.23 Å^2
• 可自由旋转的化学键: 4