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

• ChemBase编号: 403873
• 分子式: C14H19F2N5O
• 平均质量: 311.3303664
• 单一同位素质量: 311.15576669
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCC(F)F
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCC(F)F)CC
• InChI: InChI=1S/C14H19F2N5O/c1-3-20(4-2)8-10-5-17-13-11(6-19-21(13)9-10)14(22)18-7-12(15)16/h5-6,9,12H,3-4,7-8H2,1-2H3,(H,18,22)
• InChIKey: MDJMMBYOHHRSMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.713676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9761035
• LogD (pH = 7.4): -0.21569934
• Log P: 0.8486374
• 摩尔折射率: 90.349 cm^3
• 极化性: 29.181028 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.72
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6