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

• ChemBase编号: 419606
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCn1nc(c(c1C)CC)C)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C18H26N6/c1-7-16-14(5)21-23(15(16)6)9-8-19-17-10-11(2)20-18-12(3)13(4)22-24(17)18/h10,19H,7-9H2,1-6H3
• InChIKey: PYSNFERSNDOWAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,3,5-trimethylpyrazolo[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): 2.5068448
• LogD (pH = 7.4): 2.5096698
• Log P: 2.509706
• 摩尔折射率: 119.8207 cm^3
• 极化性: 35.94121 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: 3.91
• LOG S: -4.92
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5