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

• ChemBase编号: 687932
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: n1c(onc1CCNc1c2c(nc(n1)C)ccs2)C1OCCC1
• Canonical SMILES: Cc1nc(NCCc2noc(n2)C2CCCO2)c2c(n1)ccs2
• InChI: InChI=1S/C15H17N5O2S/c1-9-17-10-5-8-23-13(10)14(18-9)16-6-4-12-19-15(22-20-12)11-3-2-7-21-11/h5,8,11H,2-4,6-7H2,1H3,(H,16,17,18)
• InChIKey: AVJNQIAZVVXKLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.937923
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6327484
• LogD (pH = 7.4): 2.72344
• Log P: 2.72473
• 摩尔折射率: 88.4413 cm^3
• 极化性: 33.293983 Å^3
• 极化表面积: 85.96 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: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.86
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 5