5-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 699008
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(c2CN(c3n4c(nc(c3)CC)ccn4)CCc2on1)C(=O)N(C)C
• Canonical SMILES: CCc1cc(N2CCc3c(C2)c(no3)C(=O)N(C)C)n2c(n1)ccn2
• InChI: InChI=1S/C17H20N6O2/c1-4-11-9-15(23-14(19-11)5-7-18-23)22-8-6-13-12(10-22)16(20-25-13)17(24)21(2)3/h5,7,9H,4,6,8,10H2,1-3H3
• InChIKey: RZHIHVRIDIXVQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-N,N-dimethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-N,N-dimethyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1862168
• LogD (pH = 7.4): 1.1862624
• Log P: 1.186263
• 摩尔折射率: 104.5258 cm^3
• 极化性: 34.011833 Å^3
• 极化表面积: 79.77 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: 0
• Log P: -0.6
• LOG S: -2.48
• 极化表面积: 79.77 Å^2
• 可自由旋转的化学键: 3