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

• ChemBase编号: 731984
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c1(c2c(nc(n1)C)scc2)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(Nc1nc(C)nc2c1ccs2)C)C
• InChI: InChI=1S/C15H19N5OS/c1-8(2)7-12-19-14(21-20-12)9(3)16-13-11-5-6-22-15(11)18-10(4)17-13/h5-6,8-9H,7H2,1-4H3,(H,16,17,18)
• InChIKey: UBQRNBGQTBSORO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.268565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9677548
• LogD (pH = 7.4): 4.0805078
• Log P: 4.082157
• 摩尔折射率: 88.5972 cm^3
• 极化性: 32.65425 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.32
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5