5-ethyl-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 762702
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: n12c(nc(cc1NCc1nc3c([nH]1)cccc3C)CC)ccn2
• Canonical SMILES: CCc1cc(NCc2nc3c([nH]2)cccc3C)n2c(n1)ccn2
• InChI: InChI=1S/C17H18N6/c1-3-12-9-16(23-15(20-12)7-8-19-23)18-10-14-21-13-6-4-5-11(2)17(13)22-14/h4-9,18H,3,10H2,1-2H3,(H,21,22)
• InChIKey: UIEJWVLWVDLGEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 11.989293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.412387
• LogD (pH = 7.4): 2.6403112
• Log P: 2.6442668
• 摩尔折射率: 100.3304 cm^3
• 极化性: 34.647255 Å^3
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.11
• LOG S: -5.2
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4