1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 563796
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n12c(nc(cc1N1CC(C(=O)N(CC)CC)CCC1)C)cc(n2)C
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1cc(C)nc2n1nc(c2)C)CC
• InChI: InChI=1S/C18H27N5O/c1-5-21(6-2)18(24)15-8-7-9-22(12-15)17-11-13(3)19-16-10-14(4)20-23(16)17/h10-11,15H,5-9,12H2,1-4H3
• InChIKey: NITUKOGVNJEMAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.695711
• LogD (pH = 7.4): 1.6960865
• Log P: 1.6960914
• 摩尔折射率: 105.9792 cm^3
• 极化性: 35.945175 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 1.9
• LOG S: -3.23
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4