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

• ChemBase编号: 480311
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCC(=O)N1CCCC1)CC
• Canonical SMILES: CCc1cc(NCCC(=O)N2CCCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H25N5O/c1-4-14-11-15(22-17(19-14)12(2)13(3)20-22)18-8-7-16(23)21-9-5-6-10-21/h11,18H,4-10H2,1-3H3
• InChIKey: DOOMGDPBRFSUAT-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)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-ethyl-2,3-dimethyl-N-[3-oxo-3-(1-pyrrolidinyl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.45262
• LogD (pH = 7.4): 1.4529383
• Log P: 1.4529424
• 摩尔折射率: 102.0124 cm^3
• 极化性: 34.026623 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.66
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5