N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 743936
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCC1ON=C(C1)CC)C
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C15H19N5O2/c1-4-11-7-12(22-19-11)8-16-15(21)13-6-10(3)20-14(17-13)5-9(2)18-20/h5-6,12H,4,7-8H2,1-3H3,(H,16,21)
• InChIKey: SUHDKLZMNVHJGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 极化表面积: 80.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.1423645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4613041
• LogD (pH = 7.4): 1.4648652
• Log P: 1.4649109
• 摩尔折射率: 92.0851 cm^3
• 极化性: 30.540922 Å^3

Provided by Chembridge

• 极化表面积: 80.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.77