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

• ChemBase编号: 789274
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c12c(C(=O)NC3C(=O)NCC3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC1CCNC1=O)CC
• InChI: InChI=1S/C16H22N6O2/c1-3-21(4-2)9-11-7-18-14-12(8-19-22(14)10-11)15(23)20-13-5-6-17-16(13)24/h7-8,10,13H,3-6,9H2,1-2H3,(H,17,24)(H,20,23)
• InChIKey: KWZHLNKEKYATOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.681443
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4473195
• LogD (pH = 7.4): -1.6869136
• Log P: -0.6225905
• 摩尔折射率: 101.2338 cm^3
• 极化性: 33.849686 Å^3
• 极化表面积: 91.63 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: -1.18
• LOG S: -1.91
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 6