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

• ChemBase编号: 635929
• 分子式: C16H14N6O2
• 平均质量: 322.32136
• 单一同位素质量: 322.11782372
• SMILES: n1c(onc1CCNc1c2c(onc2C)ncn1)c1ccccc1
• Canonical SMILES: Cc1noc2c1c(NCCc1noc(n1)c1ccccc1)ncn2
• InChI: InChI=1S/C16H14N6O2/c1-10-13-14(18-9-19-16(13)24-21-10)17-8-7-12-20-15(23-22-12)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,17,18,19)
• InChIKey: PPYQIOHFRUCIBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.310543
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5094912
• LogD (pH = 7.4): 2.5143147
• Log P: 2.5143764
• 摩尔折射率: 100.0838 cm^3
• 极化性: 32.89603 Å^3
• 极化表面积: 102.76 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: 1
• Log P: 2.15
• LOG S: -3.72
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 5