2-methyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}thieno[3,2-d]pyrimidin-4-amine

• ChemBase编号: 445597
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: n1c(onc1CNc1c2c(nc(n1)C)ccs2)C1OCCC1
• Canonical SMILES: Cc1nc(NCc2noc(n2)C2CCCO2)c2c(n1)ccs2
• InChI: InChI=1S/C14H15N5O2S/c1-8-16-9-4-6-22-12(9)13(17-8)15-7-11-18-14(21-19-11)10-3-2-5-20-10/h4,6,10H,2-3,5,7H2,1H3,(H,15,16,17)
• InChIKey: ZXJHMBWCVXTTLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}thieno[3,2-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}thieno[3,2-d]pyrimidin-4-amine
• 别名: 2-methyl-N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}thieno[3,2-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.855748
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4533353
• LogD (pH = 7.4): 2.5328343
• Log P: 2.5339499
• 摩尔折射率: 83.7419 cm^3
• 极化性: 31.536768 Å^3
• 极化表面积: 85.96 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: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.08
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 4