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

• ChemBase编号: 865137
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(CC(=O)NC)CC1)CC
• Canonical SMILES: CNC(=O)CC1CCN(CC1)c1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C18H27N5O/c1-5-15-11-17(23-18(20-15)12(2)13(3)21-23)22-8-6-14(7-9-22)10-16(24)19-4/h11,14H,5-10H2,1-4H3,(H,19,24)
• InChIKey: JAFYOXVAZPRERW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.313603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.005134
• LogD (pH = 7.4): 2.0054467
• Log P: 2.0054507
• 摩尔折射率: 105.9825 cm^3
• 极化性: 35.86481 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.19
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4