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

• ChemBase编号: 680314
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n12c(nc(cc1NCc1n(ccn1)C(C)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1nccn1C(C)C)c1ccccc1
• InChI: InChI=1S/C20H22N6/c1-14(2)25-10-9-21-20(25)13-22-18-12-17(16-7-5-4-6-8-16)23-19-11-15(3)24-26(18)19/h4-12,14,22H,13H2,1-3H3
• InChIKey: FJQNBYVBJKQWCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-phenyl-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1-isopropylimidazol-2-yl)methyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1-isopropyl-1H-imidazol-2-yl)methyl]-2-methyl-5-phenylpyrazolo[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): 2.531654
• LogD (pH = 7.4): 3.0397587
• Log P: 3.0557163
• 摩尔折射率: 113.5349 cm^3
• 极化性: 39.94623 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: 3.18
• LOG S: -4.44
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5