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

• ChemBase编号: 562882
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n12c(nc(cc1NCCc1c(n(nc1C)CC)C)C)cc(n2)C
• Canonical SMILES: CCn1nc(c(c1C)CCNc1cc(C)nc2n1nc(c2)C)C
• InChI: InChI=1S/C17H24N6/c1-6-22-14(5)15(13(4)21-22)7-8-18-16-9-11(2)19-17-10-12(3)20-23(16)17/h9-10,18H,6-8H2,1-5H3
• InChIKey: BOTXWBONDJNGOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,5-dimethylpyrazolo[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): 1.6035901
• LogD (pH = 7.4): 1.606479
• Log P: 1.6065159
• 摩尔折射率: 115.1645 cm^3
• 极化性: 34.180645 Å^3
• 极化表面积: 60.04 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.11
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5