2-(4-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-1-yl)-4-methoxypyrimidine

• ChemBase编号: 649835
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: c12c(nc(nc1N1CCN(c3nc(ccn3)OC)CC1)C)oc(n2)C
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)c1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C16H19N7O2/c1-10-18-14(13-15(19-10)25-11(2)20-13)22-6-8-23(9-7-22)16-17-5-4-12(21-16)24-3/h4-5H,6-9H2,1-3H3
• InChIKey: LPDQHGWTRNUOGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-1-yl)-4-methoxypyrimidine
• IUPAC传统名: 2-(4-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-1-yl)-4-methoxypyrimidine
• 别名: 7-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.2882535
• LogD (pH = 7.4): 2.3346574
• Log P: 2.3352854
• 摩尔折射率: 93.0828 cm^3
• 极化性: 34.211525 Å^3
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.5
• LOG S: -4.25
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 3