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

• ChemBase编号: 535475
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1nocc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1nocc1)CC
• InChI: InChI=1S/C16H20N6O2/c1-3-21(4-2)10-12-7-17-15-14(9-19-22(15)11-12)16(23)18-8-13-5-6-24-20-13/h5-7,9,11H,3-4,8,10H2,1-2H3,(H,18,23)
• InChIKey: ZLTIQPSNCXBLKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.50761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2719417
• LogD (pH = 7.4): -0.51153743
• Log P: 0.5527921
• 摩尔折射率: 101.321 cm^3
• 极化性: 33.419754 Å^3
• 极化表面积: 88.56 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: 0.87
• LOG S: -2.34
• 极化表面积: 88.56 Å^2
• 可自由旋转的化学键: 7