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

• ChemBase编号: 855872
• 分子式: C13H14N6O3
• 平均质量: 302.28866
• 单一同位素质量: 302.11273834
• SMILES: n1c(onc1CNc1c2c(onc2C)ncn1)C1OCCC1
• Canonical SMILES: Cc1noc2c1c(ncn2)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C13H14N6O3/c1-7-10-11(15-6-16-13(10)22-18-7)14-5-9-17-12(21-19-9)8-3-2-4-20-8/h6,8H,2-5H2,1H3,(H,14,15,16)
• InChIKey: ZGXTTXMCLZHFMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.439519
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7960815
• LogD (pH = 7.4): 0.80041635
• Log P: 0.80047196
• 摩尔折射率: 78.4632 cm^3
• 极化性: 28.309687 Å^3
• 极化表面积: 111.99 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: 8
• 质子供体: 1
• Log P: -0.66
• LOG S: -1.89
• 极化表面积: 111.99 Å^2
• 可自由旋转的化学键: 4