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

• ChemBase编号: 795251
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC1CCN(C(=O)NCC)CC1)CC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)Nc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C18H28N6O/c1-5-14-11-16(24-17(21-14)12(3)13(4)22-24)20-15-7-9-23(10-8-15)18(25)19-6-2/h11,15,20H,5-10H2,1-4H3,(H,19,25)
• InChIKey: ATJLDHBTPPRCBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.770317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1920574
• LogD (pH = 7.4): 1.1923742
• Log P: 1.1923783
• 摩尔折射率: 110.1161 cm^3
• 极化性: 37.009075 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: 2.97
• LOG S: -4.25
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 4