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

• ChemBase编号: 376746
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c2c(nc(n1)C)onc2C)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCN(CC1C)c1ccccc1C)C
• InChI: InChI=1S/C19H23N5O/c1-12-7-5-6-8-16(12)23-9-10-24(13(2)11-23)18-17-14(3)22-25-19(17)21-15(4)20-18/h5-8,13H,9-11H2,1-4H3
• InChIKey: BMVQFLMXPWTDPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2-methyl-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2-methyl-4-(2-methylphenyl)piperazine
• 别名: 3,6-dimethyl-4-[2-methyl-4-(2-methylphenyl)-1-piperazinyl]isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.226092
• LogD (pH = 7.4): 4.230486
• Log P: 4.230542
• 摩尔折射率: 100.4112 cm^3
• 极化性: 37.027393 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.34
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 2