1-(3-methoxyphenyl)-2,2-dimethyl-4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazine

• ChemBase编号: 652347
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(N3CC(N(c4cc(OC)ccc4)CC3)(C)C)ncnc2oc(n1)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1(C)C)c1ncnc2c1nc(o2)C
• InChI: InChI=1S/C19H23N5O2/c1-13-22-16-17(20-12-21-18(16)26-13)23-8-9-24(19(2,3)11-23)14-6-5-7-15(10-14)25-4/h5-7,10,12H,8-9,11H2,1-4H3
• InChIKey: WMUXLKNABALZDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8667388
• LogD (pH = 7.4): 2.8670988
• Log P: 2.8671033
• 摩尔折射率: 100.5916 cm^3
• 极化性: 37.8634 Å^3
• 极化表面积: 67.52 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: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.34
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 3