1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 428565
• 分子式: C15H20N8O
• 平均质量: 328.3723
• 单一同位素质量: 328.1760073
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCN(CC1)CCn1ncnc1)C
• InChI: InChI=1S/C15H20N8O/c1-11-13-14(18-12(2)19-15(13)24-20-11)22-6-3-21(4-7-22)5-8-23-10-16-9-17-23/h9-10H,3-8H2,1-2H3
• InChIKey: UNRAJZYUTYBUMP-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}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 3,6-dimethyl-4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0061032
• LogD (pH = 7.4): 0.4899876
• Log P: 0.7055472
• 摩尔折射率: 102.6192 cm^3
• 极化性: 33.38427 Å^3
• 极化表面积: 89.0 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: 7
• 质子供体: 0
• Log P: -1.3
• LOG S: -0.79
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 4