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

• ChemBase编号: 818948
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: c12c(ncn(c1=O)CCN1CC(O)CCC1)sc(c2)CC
• Canonical SMILES: CCc1sc2c(c1)c(=O)n(cn2)CCN1CCCC(C1)O
• InChI: InChI=1S/C15H21N3O2S/c1-2-12-8-13-14(21-12)16-10-18(15(13)20)7-6-17-5-3-4-11(19)9-17/h8,10-11,19H,2-7,9H2,1H3
• InChIKey: SJHQNKDTGUSMAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.886421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19370931
• LogD (pH = 7.4): 1.4362997
• Log P: 1.7793924
• 摩尔折射率: 85.1647 cm^3
• 极化性: 31.607227 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: 1.51
• LOG S: -2.73
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4