4-[2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-hydroxyethyl]phenol

• ChemBase编号: 456095
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n12c(nc(cc1NCC(c1ccc(cc1)O)O)C)cc(n2)C
• Canonical SMILES: Oc1ccc(cc1)C(CNc1cc(C)nc2n1nc(c2)C)O
• InChI: InChI=1S/C16H18N4O2/c1-10-7-15(20-16(18-10)8-11(2)19-20)17-9-14(22)12-3-5-13(21)6-4-12/h3-8,14,17,21-22H,9H2,1-2H3
• InChIKey: UBDPZJZDJGKJQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-hydroxyethyl]phenol
• IUPAC传统名: 4-[2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-hydroxyethyl]phenol
• 别名: 4-{2-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-hydroxyethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.471605
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2679229
• LogD (pH = 7.4): 1.2647042
• Log P: 1.2683549
• 摩尔折射率: 94.9597 cm^3
• 极化性: 31.549868 Å^3
• 极化表面积: 82.68 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: 4
• 质子供体: 3
• Log P: 1.82
• LOG S: -2.35
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 4