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

• ChemBase编号: 749190
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n12c(nc(cc1NCc1n(ccn1)C(C)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c(NCc1nccn1C(C)C)cc(n2)C(C)C
• InChI: InChI=1S/C17H24N6/c1-11(2)14-9-15(23-16(20-14)8-13(5)21-23)19-10-17-18-6-7-22(17)12(3)4/h6-9,11-12,19H,10H2,1-5H3
• InChIKey: TZLLRVHQXVJTDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(propan-2-yl)-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-[(1-isopropylimidazol-2-yl)methyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-[(1-isopropyl-1H-imidazol-2-yl)methyl]-2-methylpyrazolo[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): 1.8734226
• LogD (pH = 7.4): 2.3815746
• Log P: 2.3975327
• 摩尔折射率: 102.5636 cm^3
• 极化性: 34.41956 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: 2.7
• LOG S: -3.78
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5