5-ethyl-N,2,3-trimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 503336
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(Cc1cc(no1)c1ccncc1)C)CC
• Canonical SMILES: CCc1cc(N(Cc2onc(c2)c2ccncc2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H22N6O/c1-5-16-10-19(26-20(22-16)13(2)14(3)23-26)25(4)12-17-11-18(24-27-17)15-6-8-21-9-7-15/h6-11H,5,12H2,1-4H3
• InChIKey: AYYBEQKCIUCBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N,2,3-trimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N,2,3-trimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N,2,3-trimethyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1463199
• LogD (pH = 7.4): 3.1513631
• Log P: 3.151428
• 摩尔折射率: 114.846 cm^3
• 极化性: 39.96005 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.24
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5