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

• ChemBase编号: 369197
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCCc1nccnc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCCc1cnccn1)CC
• InChI: InChI=1S/C18H23N7O/c1-3-24(4-2)12-14-9-22-17-16(11-23-25(17)13-14)18(26)21-6-5-15-10-19-7-8-20-15/h7-11,13H,3-6,12H2,1-2H3,(H,21,26)
• InChIKey: GJORWCPMIBKUMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.786326
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8348308
• LogD (pH = 7.4): -1.0744219
• Log P: -0.010085452
• 摩尔折射率: 110.2646 cm^3
• 极化性: 37.454453 Å^3
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.15
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 8