4-{[2-(2-fluorophenyl)ethyl]amino}-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 664675
• 分子式: C25H25FN4O2S
• 平均质量: 464.5550032
• 单一同位素质量: 464.16822528
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(F)cccc1)C)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NCCc1ccccc1F)ncn2)CC(c1ccccc1)O
• InChI: InChI=1S/C25H25FN4O2S/c1-16-21-23(27-13-12-17-8-6-7-11-19(17)26)28-15-29-24(21)33-22(16)25(32)30(2)14-20(31)18-9-4-3-5-10-18/h3-11,15,20,31H,12-14H2,1-2H3,(H,27,28,29)
• InChIKey: ZDKXMJWHBIJNER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-fluorophenyl)ethyl]amino}-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(2-fluorophenyl)ethyl]amino}-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(2-fluorophenyl)ethyl]amino}-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.092514
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.552745
• LogD (pH = 7.4): 4.554266
• Log P: 4.5542855
• 摩尔折射率: 130.3785 cm^3
• 极化性: 48.406456 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.47
• LOG S: -6.3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 8