6-[(diethylamino)methyl]-N-[1-(furan-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 825819
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c12c(C(=O)NC(c3occc3)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC(c1ccco1)C)CC
• InChI: InChI=1S/C18H23N5O2/c1-4-22(5-2)11-14-9-19-17-15(10-20-23(17)12-14)18(24)21-13(3)16-7-6-8-25-16/h6-10,12-13H,4-5,11H2,1-3H3,(H,21,24)
• InChIKey: CALHIGCVWDDODA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[1-(furan-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[1-(furan-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[1-(2-furyl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.668786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2411323
• LogD (pH = 7.4): 0.5192736
• Log P: 1.5835965
• 摩尔折射率: 107.2109 cm^3
• 极化性: 36.111736 Å^3
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.84
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 7