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

• ChemBase编号: 751751
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c12nc(oc1ncnc2N(Cc1cc(no1)c1cnccc1)C)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C17H16N6O2/c1-3-14-21-15-16(19-10-20-17(15)24-14)23(2)9-12-7-13(22-25-12)11-5-4-6-18-8-11/h4-8,10H,3,9H2,1-2H3
• InChIKey: CYLPWPFYTPOKIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.098132
• LogD (pH = 7.4): 2.1141334
• Log P: 2.114342
• 摩尔折射率: 91.6891 cm^3
• 极化性: 35.44632 Å^3
• 极化表面积: 93.97 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: 7
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.31
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5