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

• ChemBase ID: 664675
• Molecular Formular: C25H25FN4O2S
• Molecular Mass: 464.5550032
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2-fluorophenyl)ethyl]amino}-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-{[2-(2-fluorophenyl)ethyl]amino}-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-{[2-(2-fluorophenyl)ethyl]amino}-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.092514
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.552745
• LogD (pH = 7.4): 4.554266
• Log P: 4.5542855
• Molar Refractivity: 130.3785 cm^3
• Polarizability: 48.406456 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.47
• LOG S: -6.3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 8