2,5-dimethyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 486900
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n12c(nc(cc1NCc1n(cnc1)CC(C)C)C)cc(n2)C
• Canonical SMILES: CC(Cn1cncc1CNc1cc(C)nc2n1nc(c2)C)C
• InChI: InChI=1S/C16H22N6/c1-11(2)9-21-10-17-7-14(21)8-18-15-5-12(3)19-16-6-13(4)20-22(15)16/h5-7,10-11,18H,8-9H2,1-4H3
• InChIKey: JNJSJOYKUSHTPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-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): 0.99600136
• LogD (pH = 7.4): 1.4391979
• Log P: 1.4717655
• 摩尔折射率: 98.4895 cm^3
• 极化性: 32.579388 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: 2.11
• LOG S: -3.18
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5