N-[2-(1H-imidazol-4-yl)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 838525
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c12n(nc(c1C(=O)NCCc1nc[nH]c1)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(C(=O)NCCc1nc[nH]c1)c(n2)C
• InChI: InChI=1S/C15H18N6O/c1-9-6-10(2)21-14(19-9)13(11(3)20-21)15(22)17-5-4-12-7-16-8-18-12/h6-8H,4-5H2,1-3H3,(H,16,18)(H,17,22)
• InChIKey: VEDZFVFJVGXXEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.684845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6750728
• LogD (pH = 7.4): 0.062050004
• Log P: 0.114078365
• 摩尔折射率: 93.826 cm^3
• 极化性: 30.638515 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: 1.11
• LOG S: -2.32
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4