N-[1-(4-methanesulfonylphenyl)ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 781557
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c12c(c(nc(n1)C)NC(c1ccc(S(=O)(=O)C)cc1)C)c(no2)C
• Canonical SMILES: Cc1nc(NC(c2ccc(cc2)S(=O)(=O)C)C)c2c(n1)onc2C
• InChI: InChI=1S/C16H18N4O3S/c1-9(12-5-7-13(8-6-12)24(4,21)22)17-15-14-10(2)20-23-16(14)19-11(3)18-15/h5-9H,1-4H3,(H,17,18,19)
• InChIKey: PXJFYNZOFACLAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-{1-[4-(methylsulfonyl)phenyl]ethyl}isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.90231
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8436574
• LogD (pH = 7.4): 1.8438059
• Log P: 1.8438078
• 摩尔折射率: 93.2028 cm^3
• 极化性: 35.33383 Å^3
• 极化表面积: 97.98 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: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -3.26
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4