2,5-dimethyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 713109
• 分子式: C16H15N7OS
• 平均质量: 353.4016
• 单一同位素质量: 353.10587914
• SMILES: c12c(nc(nc2NCCc2nc(sc2)c2ncccn2)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCCc2csc(n2)c2ncccn2)c2c(n1)oc(n2)C
• InChI: InChI=1S/C16H15N7OS/c1-9-20-13(12-15(21-9)24-10(2)22-12)19-7-4-11-8-25-16(23-11)14-17-5-3-6-18-14/h3,5-6,8H,4,7H2,1-2H3,(H,19,20,21)
• InChIKey: WITIEYNIKBSPJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl][1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

Provided by Chembridge

• LOG S: -3.75
• 极化表面积: 102.51 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: 1.13

JChem

• 摩尔折射率: 114.9514 cm^3
• 极化性: 34.921368 Å^3
• 极化表面积: 102.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.547462
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2662625
• LogD (pH = 7.4): 2.2662704
• Log P: 2.2662704