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

• ChemBase编号: 458073
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c12c(=O)n(cnc1scc2)CCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CCn1cnc2c(c1=O)ccs2
• InChI: InChI=1S/C14H19N3O2S/c1-16-6-3-14(19,4-7-16)5-8-17-10-15-12-11(13(17)18)2-9-20-12/h2,9-10,19H,3-8H2,1H3
• InChIKey: BBWVJSPUHCMPOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.657256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8599875
• LogD (pH = 7.4): -1.1758131
• Log P: 0.21528836
• 摩尔折射率: 80.5602 cm^3
• 极化性: 29.851992 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: 0.03
• LOG S: -2.68
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3