diethyl({[3-(piperazine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine

• ChemBase编号: 543065
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CCNCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCNCC1)CC
• InChI: InChI=1S/C16H24N6O/c1-3-20(4-2)11-13-9-18-15-14(10-19-22(15)12-13)16(23)21-7-5-17-6-8-21/h9-10,12,17H,3-8,11H2,1-2H3
• InChIKey: YEPYJPXJUGBGQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[3-(piperazine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• IUPAC传统名: diethyl({[3-(piperazine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• 别名: N-ethyl-N-{[3-(piperazin-1-ylcarbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0285645
• LogD (pH = 7.4): -1.5542474
• Log P: 0.07004937
• 摩尔折射率: 101.4407 cm^3
• 极化性: 34.129623 Å^3
• 极化表面积: 65.77 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: 5
• 质子供体: 1
• Log P: -1.99
• LOG S: -1.12
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 5