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

• ChemBase编号: 747340
• 分子式: C13H10N8O2
• 平均质量: 310.2709
• 单一同位素质量: 310.0926716
• SMILES: c1(nc(on1)CNc1c2c(onc2C)ncn1)c1ncccn1
• Canonical SMILES: Cc1noc2c1c(ncn2)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C13H10N8O2/c1-7-9-10(17-6-18-13(9)23-20-7)16-5-8-19-12(21-22-8)11-14-3-2-4-15-11/h2-4,6H,5H2,1H3,(H,16,17,18)
• InChIKey: JEKBFLZFBGRGPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.249158
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.0920913
• LogD (pH = 7.4): 1.0963957
• Log P: 1.0964509
• 摩尔折射率: 102.4494 cm^3
• 极化性: 28.815989 Å^3
• 极化表面积: 128.54 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: 9
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.52
• 极化表面积: 128.54 Å^2
• 可自由旋转的化学键: 4