6-tert-butyl-3-[2-(4-hydroxypiperidin-1-yl)ethyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 783488
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: c12sc(cc1ncn(c2=O)CCN1CCC(CC1)O)C(C)(C)C
• Canonical SMILES: OC1CCN(CC1)CCn1cnc2c(c1=O)sc(c2)C(C)(C)C
• InChI: InChI=1S/C17H25N3O2S/c1-17(2,3)14-10-13-15(23-14)16(22)20(11-18-13)9-8-19-6-4-12(21)5-7-19/h10-12,21H,4-9H2,1-3H3
• InChIKey: WKCJECBPSRCPBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-3-[2-(4-hydroxypiperidin-1-yl)ethyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 6-tert-butyl-3-[2-(4-hydroxypiperidin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-one
• 别名: 6-tert-butyl-3-[2-(4-hydroxypiperidin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.179287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2606635
• LogD (pH = 7.4): 1.6958776
• Log P: 1.875499
• 摩尔折射率: 94.8794 cm^3
• 极化性: 35.26893 Å^3
• 极化表面积: 56.14 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.86
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4