N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 860984
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCC(Cc1occc1)CO
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C16H18N4O3/c1-11-6-17-15-14(8-19-20(15)9-11)16(22)18-7-12(10-21)5-13-3-2-4-23-13/h2-4,6,8-9,12,21H,5,7,10H2,1H3,(H,18,22)
• InChIKey: GHQGKHBUSJOJDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.824356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5726002
• LogD (pH = 7.4): 0.572602
• Log P: 0.57260346
• 摩尔折射率: 95.6049 cm^3
• 极化性: 31.493883 Å^3
• 极化表面积: 92.66 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: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.65
• 极化表面积: 92.66 Å^2
• 可自由旋转的化学键: 6