3-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 537392
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12c(nc(cc1NCCC(=O)N1CCCC1)c1ccccc1)cc(n2)C
• Canonical SMILES: O=C(N1CCCC1)CCNc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-15-13-19-22-17(16-7-3-2-4-8-16)14-18(25(19)23-15)21-10-9-20(26)24-11-5-6-12-24/h2-4,7-8,13-14,21H,5-6,9-12H2,1H3
• InChIKey: HEGSHGIBMUOWKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Log P: 2.1406906
• 摩尔折射率: 112.517 cm^3
• 极化性: 39.61059 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1403654
• LogD (pH = 7.4): 2.1406865

Provided by Chembridge

• Log P: 2.9
• LOG S: -4.22
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1