N,7-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 497777
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1cnc2n(c1C)ncc2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C18H16N6O2/c1-12-15(10-20-17-5-7-21-24(12)17)18(25)23(2)11-14-8-16(22-26-14)13-4-3-6-19-9-13/h3-10H,11H2,1-2H3
• InChIKey: IYMJDSJYZUUDTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N,7-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N,7-dimethyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.95889646
• LogD (pH = 7.4): 0.9747426
• Log P: 0.9749493
• 摩尔折射率: 106.3345 cm^3
• 极化性: 36.311455 Å^3
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.73
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 4