3-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-3-(4-methylphenyl)propan-1-ol

• ChemBase编号: 339347
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n12c(nc(cc1NC(c1ccc(cc1)C)CCO)C(C)C)cc(n2)C
• Canonical SMILES: OCCC(c1ccc(cc1)C)Nc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C20H26N4O/c1-13(2)18-12-20(24-19(22-18)11-15(4)23-24)21-17(9-10-25)16-7-5-14(3)6-8-16/h5-8,11-13,17,21,25H,9-10H2,1-4H3
• InChIKey: QDYWEYDIXVXKAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-3-(4-methylphenyl)propan-1-ol
• IUPAC传统名: 3-({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-(4-methylphenyl)propan-1-ol
• 别名: 3-[(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(4-methylphenyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.911896
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.388453
• LogD (pH = 7.4): 3.3888187
• Log P: 3.3888235
• 摩尔折射率: 112.0868 cm^3
• 极化性: 38.2294 Å^3
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.57
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 6