2-[1-(furan-3-ylmethyl)-4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 515349
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c12c(N3CC(N(Cc4cocc4)CC3)CCO)ncnc2oc(n1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)c1ncnc2c1nc(o2)C
• InChI: InChI=1S/C17H21N5O3/c1-12-20-15-16(18-11-19-17(15)25-12)22-5-4-21(14(9-22)2-6-23)8-13-3-7-24-10-13/h3,7,10-11,14,23H,2,4-6,8-9H2,1H3
• InChIKey: WMTKTIVDTXBTPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-2-yl]ethanol
• 别名: 2-[1-(3-furylmethyl)-4-(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0504339
• LogD (pH = 7.4): 0.48476484
• Log P: 0.7308462
• 摩尔折射率: 92.5268 cm^3
• 极化性: 35.091434 Å^3
• 极化表面积: 91.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.27
• LOG S: -1.98
• 极化表面积: 91.66 Å^2
• 可自由旋转的化学键: 5