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

• ChemBase编号: 407040
• 分子式: C16H14N6O2
• 平均质量: 322.32136
• 单一同位素质量: 322.11782372
• SMILES: c12c(N(Cc3cc(no3)c3cnccc3)C)ncnc1onc2C
• Canonical SMILES: CN(c1ncnc2c1c(C)no2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C16H14N6O2/c1-10-14-15(18-9-19-16(14)24-20-10)22(2)8-12-6-13(21-23-12)11-4-3-5-17-7-11/h3-7,9H,8H2,1-2H3
• InChIKey: YLAGRQOQMRXAMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4393442
• LogD (pH = 7.4): 1.4586641
• Log P: 1.4589152
• 摩尔折射率: 88.3176 cm^3
• 极化性: 33.6098 Å^3
• 极化表面积: 93.97 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: 7
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.92
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 4