2,7-dimethyl-N-(1,2-oxazol-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 691048
• 分子式: C13H13N5O2
• 平均质量: 271.27462
• 单一同位素质量: 271.10692468
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCc1nocc1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NCc1nocc1
• InChI: InChI=1S/C13H13N5O2/c1-8-5-12-15-11(6-9(2)18(12)16-8)13(19)14-7-10-3-4-20-17-10/h3-6H,7H2,1-2H3,(H,14,19)
• InChIKey: JKGWECPWXAIDRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-N-(1,2-oxazol-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 2,7-dimethyl-N-(1,2-oxazol-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.883196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.614371
• LogD (pH = 7.4): 0.6145587
• Log P: 0.6145612
• 摩尔折射率: 82.6503 cm^3
• 极化性: 26.251574 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.69
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 3