6-tert-butyl-3-(3-hydroxybutyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 693047
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: c12sc(cc1ncn(c2=O)CCC(O)C)C(C)(C)C
• Canonical SMILES: CC(CCn1cnc2c(c1=O)sc(c2)C(C)(C)C)O
• InChI: InChI=1S/C14H20N2O2S/c1-9(17)5-6-16-8-15-10-7-11(14(2,3)4)19-12(10)13(16)18/h7-9,17H,5-6H2,1-4H3
• InChIKey: GTEPYLPZLRDNPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-3-(3-hydroxybutyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 6-tert-butyl-3-(3-hydroxybutyl)thieno[3,2-d]pyrimidin-4-one
• 别名: 6-tert-butyl-3-(3-hydroxybutyl)thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 摩尔折射率: 78.7125 cm^3
• 极化性: 28.954609 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.621304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3249047
• LogD (pH = 7.4): 2.3252237
• Log P: 2.3252277

Provided by Chembridge

• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.06