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

• ChemBase编号: 460622
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n12c(nc(cc1NCc1noc(c1)c1cc(OC)ccc1)CC)ccn2
• Canonical SMILES: COc1cccc(c1)c1onc(c1)CNc1cc(CC)nc2n1ncc2
• InChI: InChI=1S/C19H19N5O2/c1-3-14-11-19(24-18(22-14)7-8-21-24)20-12-15-10-17(26-23-15)13-5-4-6-16(9-13)25-2/h4-11,20H,3,12H2,1-2H3
• InChIKey: UGTQJAHAXWJLKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6269455
• LogD (pH = 7.4): 2.6269927
• Log P: 2.6269934
• 摩尔折射率: 109.4484 cm^3
• 极化性: 38.012783 Å^3
• 极化表面积: 77.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.08
• 极化表面积: 77.48 Å^2
• 可自由旋转的化学键: 6