6-[(diethylamino)methyl]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 848368
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c12c(C(=O)NC3CCOCC3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC1CCOCC1)CC
• InChI: InChI=1S/C17H25N5O2/c1-3-21(4-2)11-13-9-18-16-15(10-19-22(16)12-13)17(23)20-14-5-7-24-8-6-14/h9-10,12,14H,3-8,11H2,1-2H3,(H,20,23)
• InChIKey: DQSWDXVCHXZTOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-(tetrahydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.895345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.481247
• LogD (pH = 7.4): -0.72084117
• Log P: 0.34348774
• 摩尔折射率: 104.2641 cm^3
• 极化性: 35.14807 Å^3
• 极化表面积: 71.76 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: 1
• Log P: 1.08
• LOG S: -2.54
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6