5-ethyl-N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 317822
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n12c(nc(cc1NCCn1nc(c(c1C)CC)C)CC)ccn2
• Canonical SMILES: CCc1cc(NCCn2nc(c(c2C)CC)C)n2c(n1)ccn2
• InChI: InChI=1S/C17H24N6/c1-5-14-11-17(23-16(20-14)7-8-19-23)18-9-10-22-13(4)15(6-2)12(3)21-22/h7-8,11,18H,5-6,9-10H2,1-4H3
• InChIKey: DLQOAAZXMKLJEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5628688
• LogD (pH = 7.4): 2.5654178
• Log P: 2.5654502
• 摩尔折射率: 114.8149 cm^3
• 极化性: 34.260242 Å^3
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.49
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 6