2,3,5-trimethyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 511827
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1n(cnc1)CC(C)C)C
• Canonical SMILES: Cc1cc(NCc2cncn2CC(C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H24N6/c1-11(2)9-22-10-18-7-15(22)8-19-16-6-12(3)20-17-13(4)14(5)21-23(16)17/h6-7,10-11,19H,8-9H2,1-5H3
• InChIKey: YCRZWVDYQVIPDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3,5-trimethyl-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]-2,3,5-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): 1.5094817
• LogD (pH = 7.4): 1.95262
• Log P: 1.9851869
• 摩尔折射率: 103.5307 cm^3
• 极化性: 34.33944 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: 2.57
• LOG S: -3.67
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5