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

• ChemBase编号: 435103
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(c1ccccc1)CCO)CC
• Canonical SMILES: OCCC(c1ccccc1)Nc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C19H24N4O/c1-4-16-12-18(23-19(20-16)13(2)14(3)22-23)21-17(10-11-24)15-8-6-5-7-9-15/h5-9,12,17,21,24H,4,10-11H2,1-3H3
• InChIKey: XEBKVQDDPVUZRL-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-phenylpropan-1-ol
• IUPAC传统名: 3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-phenylpropan-1-ol
• 别名: 3-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-phenyl-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): 2.8455184
• LogD (pH = 7.4): 2.8458333
• Log P: 2.8458374
• 摩尔折射率: 107.5123 cm^3
• 极化性: 36.383514 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: 3.05
• LOG S: -4.17
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 6