N-[(1-ethyl-1H-imidazol-5-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 324897
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C14H16N6O/c1-3-19-9-15-5-11(19)6-17-14(21)12-7-18-20-8-10(2)4-16-13(12)20/h4-5,7-9H,3,6H2,1-2H3,(H,17,21)
• InChIKey: XQQONVLYZSZPSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.798879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12890919
• LogD (pH = 7.4): 0.31438783
• Log P: 0.3471986
• 摩尔折射率: 89.8801 cm^3
• 极化性: 28.87783 Å^3
• 极化表面积: 77.11 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: 1
• Log P: 1.01
• LOG S: -2.14
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4