N,N-diethyl-1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-3-carboxamide

• ChemBase编号: 430421
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n12c(N3CC(C(=O)N(CC)CC)CCC3)cc(nc1ccn2)C
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1cc(C)nc2n1ncc2)CC
• InChI: InChI=1S/C17H25N5O/c1-4-20(5-2)17(23)14-7-6-10-21(12-14)16-11-13(3)19-15-8-9-18-22(15)16/h8-9,11,14H,4-7,10,12H2,1-3H3
• InChIKey: JHZSJFCJTCTMFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5646724
• LogD (pH = 7.4): 1.5647206
• Log P: 1.5647212
• 摩尔折射率: 101.3877 cm^3
• 极化性: 34.185207 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: 1.44
• LOG S: -2.73
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4