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

• ChemBase编号: 684452
• 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)NCc1ncc(nc1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1cnc(cn1)C)CC
• InChI: InChI=1S/C18H23N7O/c1-4-24(5-2)11-14-7-21-17-16(10-23-25(17)12-14)18(26)22-9-15-8-19-13(3)6-20-15/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,22,26)
• InChIKey: YVQLPHXFUKAPGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.592975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9404771
• LogD (pH = 7.4): -1.1800574
• Log P: -0.11572802
• 摩尔折射率: 110.1567 cm^3
• 极化性: 37.378273 Å^3
• 极化表面积: 88.31 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: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.6
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 7