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

• ChemBase编号: 746774
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCCC(=O)NC)CC
• Canonical SMILES: CNC(=O)CCCNc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C15H23N5O/c1-5-12-9-13(17-8-6-7-14(21)16-4)20-15(18-12)10(2)11(3)19-20/h9,17H,5-8H2,1-4H3,(H,16,21)
• InChIKey: JVCUYQGQOHIHOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.213002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1118057
• LogD (pH = 7.4): 1.112126
• Log P: 1.11213
• 摩尔折射率: 94.3297 cm^3
• 极化性: 31.073801 Å^3
• 极化表面积: 71.32 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: 1.65
• LOG S: -2.72
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 6