3-[2-(4-hydroxypiperidin-1-yl)ethyl]-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 819953
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: c12c(ncn(c1=O)CCN1CCC(CC1)O)sc(c2C)C
• Canonical SMILES: OC1CCN(CC1)CCn1cnc2c(c1=O)c(C)c(s2)C
• InChI: InChI=1S/C15H21N3O2S/c1-10-11(2)21-14-13(10)15(20)18(9-16-14)8-7-17-5-3-12(19)4-6-17/h9,12,19H,3-8H2,1-2H3
• InChIKey: UBUDZCRJPCLHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-hydroxypiperidin-1-yl)ethyl]-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(4-hydroxypiperidin-1-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[2-(4-hydroxypiperidin-1-yl)ethyl]-5,6-dimethylthieno[2,3-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): -0.4927392
• LogD (pH = 7.4): 1.0958806
• Log P: 1.3908421
• 摩尔折射率: 85.9027 cm^3
• 极化性: 31.525816 Å^3
• 极化表面积: 56.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.91
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3