N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 586400
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c2n(nc1)cccn2)C(=O)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(c1cnn2c1nccc2)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H21N5O2/c24-18(16-11-21-23-8-3-6-19-17(16)23)20-10-14-4-1-7-22(12-14)13-15-5-2-9-25-15/h2-3,5-6,8-9,11,14H,1,4,7,10,12-13H2,(H,20,24)
• InChIKey: RSCJOTOHBSSHNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.790999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6374595
• LogD (pH = 7.4): 0.13607262
• Log P: 1.0409724
• 摩尔折射率: 104.9225 cm^3
• 极化性: 35.394733 Å^3
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.97
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 5