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

• ChemBase编号: 506234
• 分子式: C16H12N6O4
• 平均质量: 352.30428
• 单一同位素质量: 352.09200289
• SMILES: n1c(onc1CNc1c2c(onc2C)ncn1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1noc2c1c(ncn2)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H12N6O4/c1-8-13-14(18-6-19-16(13)26-21-8)17-5-12-20-15(25-22-12)9-2-3-10-11(4-9)24-7-23-10/h2-4,6H,5,7H2,1H3,(H,17,18,19)
• InChIKey: SBENGUKWXZJREN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.439096
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.0063045
• LogD (pH = 7.4): 2.0106392
• Log P: 2.0106947
• 摩尔折射率: 101.1513 cm^3
• 极化性: 33.679783 Å^3
• 极化表面积: 121.22 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: 1.26
• LOG S: -3.32
• 极化表面积: 121.22 Å^2
• 可自由旋转的化学键: 4