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

• ChemBase编号: 729463
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC1CCN(C(=O)NCC)CC1)C
• Canonical SMILES: CCNC(=O)N1CCC(CC1)Nc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C17H26N6O/c1-5-18-17(24)22-8-6-14(7-9-22)20-15-10-11(2)19-16-12(3)13(4)21-23(15)16/h10,14,20H,5-9H2,1-4H3,(H,18,24)
• InChIKey: HKSRIQTWKWKDSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.774413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49151492
• LogD (pH = 7.4): 0.4918383
• Log P: 0.49184245
• 摩尔折射率: 105.4892 cm^3
• 极化性: 35.17243 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.69
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 3