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

• ChemBase编号: 556809
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c12c(N3CCN(c4nc(cnc4C)C)CC3)ncnc2oc(n1)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)c1ncnc2c1nc(o2)C)C
• InChI: InChI=1S/C16H19N7O/c1-10-8-17-11(2)14(20-10)22-4-6-23(7-5-22)15-13-16(19-9-18-15)24-12(3)21-13/h8-9H,4-7H2,1-3H3
• InChIKey: VOYSVYXNKSLMDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-(4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2,5-dimethyl-3-(4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-1-yl)pyrazine
• 别名: 7-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-methyl[1,3]oxazolo[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): 0.74871105
• LogD (pH = 7.4): 0.74946636
• Log P: 0.749476
• 摩尔折射率: 90.2541 cm^3
• 极化性: 33.426117 Å^3
• 极化表面积: 84.07 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: 6
• 质子供体: 0
• Log P: 0.61
• LOG S: -4.15
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 2