N-[2-(1H-imidazol-4-yl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 781614
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCCc1nc[nH]c1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H16N6O/c1-9-5-13-18-12(6-10(2)20(13)19-9)14(21)16-4-3-11-7-15-8-17-11/h5-8H,3-4H2,1-2H3,(H,15,17)(H,16,21)
• InChIKey: VUPTVFLPSAIJED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.06664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.42073026
• LogD (pH = 7.4): 0.3165296
• Log P: 0.36855853
• 摩尔折射率: 88.8625 cm^3
• 极化性: 28.878862 Å^3
• 极化表面积: 87.97 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: 4
• 质子供体: 2
• Log P: -0.08
• LOG S: -2.52
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4