N-[2-(benzyloxy)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 348015
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCCOCc1ccccc1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NCCOCc1ccccc1
• InChI: InChI=1S/C17H18N4O2/c1-13-15(11-19-16-7-8-20-21(13)16)17(22)18-9-10-23-12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,18,22)
• InChIKey: LULKQKLQWFOONK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(benzyloxy)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[2-(benzyloxy)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.684398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6043097
• LogD (pH = 7.4): 1.6043472
• Log P: 1.604348
• 摩尔折射率: 98.5545 cm^3
• 极化性: 32.80084 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.15
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6