3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-(4-methoxyphenyl)propan-1-ol

• ChemBase编号: 457038
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(c1ccc(cc1)OC)CCO)CC
• Canonical SMILES: OCCC(c1ccc(cc1)OC)Nc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C20H26N4O2/c1-5-16-12-19(24-20(21-16)13(2)14(3)23-24)22-18(10-11-25)15-6-8-17(26-4)9-7-15/h6-9,12,18,22,25H,5,10-11H2,1-4H3
• InChIKey: JRLBYYHOBPORFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.911896
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6878471
• LogD (pH = 7.4): 2.6881618
• Log P: 2.688166
• 摩尔折射率: 113.9755 cm^3
• 极化性: 38.900208 Å^3
• 极化表面积: 71.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.32
• 极化表面积: 71.68 Å^2
• 可自由旋转的化学键: 7