5-ethyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 743696
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: n12c(cc(nc1ccn2)CC)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCc1nc2ccnn2c(c1)N(Cc1nccn1CC)C
• InChI: InChI=1S/C15H20N6/c1-4-12-10-15(21-13(18-12)6-7-17-21)19(3)11-14-16-8-9-20(14)5-2/h6-10H,4-5,11H2,1-3H3
• InChIKey: VBBDCAOUXYJXLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[(1-ethylimidazol-2-yl)methyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpyrazolo[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): 1.4067588
• LogD (pH = 7.4): 1.9251559
• Log P: 1.9418671
• 摩尔折射率: 93.2136 cm^3
• 极化性: 30.818764 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: 1.8
• LOG S: -2.81
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5