N-ethyl-4-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidine-1-carboxamide

• ChemBase编号: 376128
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)NC1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)Nc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-2-21-20(27)25-12-9-16(10-13-25)23-19-14-17(15-6-4-3-5-7-15)24-18-8-11-22-26(18)19/h3-8,11,14,16,23H,2,9-10,12-13H2,1H3,(H,21,27)
• InChIKey: OPKFKNQSLOKVIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidine-1-carboxamide
• 别名: N-ethyl-4-[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.086404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7487173
• LogD (pH = 7.4): 1.7487559
• Log P: 1.7487564
• 摩尔折射率: 116.0292 cm^3
• 极化性: 40.821278 Å^3
• 极化表面积: 74.56 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: 2
• Log P: 2.87
• LOG S: -4.31
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 4