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

• ChemBase编号: 736373
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: n12c(nc(cc1N(CCn1nc(cc1C)C)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N(CCn1nc(cc1C)C)C)c1ccccc1
• InChI: InChI=1S/C21H24N6/c1-15-12-17(3)26(23-15)11-10-25(4)21-14-19(18-8-6-5-7-9-18)22-20-13-16(2)24-27(20)21/h5-9,12-14H,10-11H2,1-4H3
• InChIKey: KYPWLLVXTUWNIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5719671
• LogD (pH = 7.4): 3.5752242
• Log P: 3.575266
• 摩尔折射率: 129.5448 cm^3
• 极化性: 41.62475 Å^3
• 极化表面积: 51.25 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: 0
• Log P: 4.07
• LOG S: -5.3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5