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

• ChemBase编号: 636212
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: n12c(nc(cc1N(CCc1cn(nc1)C)C)c1ccccc1)c(c(n2)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(c1cc(nc2n1nc(c2C)C)c1ccccc1)C
• InChI: InChI=1S/C21H24N6/c1-15-16(2)24-27-20(25(3)11-10-17-13-22-26(4)14-17)12-19(23-21(15)27)18-8-6-5-7-9-18/h5-9,12-14H,10-11H2,1-4H3
• InChIKey: CUQDKESBDFGMGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,3-trimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N,2,3-trimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N,2,3-trimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-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): 3.968778
• LogD (pH = 7.4): 3.9691641
• Log P: 3.9691691
• 摩尔折射率: 130.1234 cm^3
• 极化性: 41.624603 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: 3.71
• LOG S: -5.0
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5