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

• ChemBase编号: 738501
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c12c(=O)n(cnc1scc2)CCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCCn1cnc2c(c1=O)ccs2
• InChI: InChI=1S/C14H19N3O2S/c18-11-3-1-5-16(9-11)6-2-7-17-10-15-13-12(14(17)19)4-8-20-13/h4,8,10-11,18H,1-3,5-7,9H2
• InChIKey: NKTILXLJKPHTFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1664352
• LogD (pH = 7.4): -0.4228884
• Log P: 0.7489226
• 摩尔折射率: 80.4498 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.91
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4