3-[2-(piperidin-2-yl)ethyl]-5-{thieno[2,3-d]pyrimidin-4-yl}phenol

• ChemBase编号: 863347
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c12c(c3cc(cc(c3)CCC3NCCCC3)O)ncnc1scc2
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ncnc2c1ccs2
• InChI: InChI=1S/C19H21N3OS/c23-16-10-13(4-5-15-3-1-2-7-20-15)9-14(11-16)18-17-6-8-24-19(17)22-12-21-18/h6,8-12,15,20,23H,1-5,7H2
• InChIKey: NLIBVGLXEJIACX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(piperidin-2-yl)ethyl]-5-{thieno[2,3-d]pyrimidin-4-yl}phenol
• IUPAC传统名: 3-[2-(piperidin-2-yl)ethyl]-5-{thieno[2,3-d]pyrimidin-4-yl}phenol
• 别名: 3-(2-piperidin-2-ylethyl)-5-thieno[2,3-d]pyrimidin-4-ylphenol

理论计算性质

JChem

• Acid pKa: 9.560034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.998374
• LogD (pH = 7.4): 1.579429
• Log P: 3.3759663
• 摩尔折射率: 97.1763 cm^3
• 极化性: 39.24694 Å^3
• 极化表面积: 58.04 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: 2
• Log P: 3.48
• LOG S: -3.06
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4