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

• ChemBase编号: 459144
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c12c(C(=O)NC3COCCC3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC1CCCOC1)CC
• InChI: InChI=1S/C17H25N5O2/c1-3-21(4-2)10-13-8-18-16-15(9-19-22(16)11-13)17(23)20-14-6-5-7-24-12-14/h8-9,11,14H,3-7,10,12H2,1-2H3,(H,20,23)
• InChIKey: NOVKBIFPDZAVSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.13
• LOG S: -2.58
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 104.0433 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
• Acid pKa: 12.866067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.023844
• LogD (pH = 7.4): -0.2634382
• Log P: 0.8008907