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

• ChemBase ID: 496440
• Molecular Formular: C20H23FN4OS
• Molecular Mass: 386.4862232
• Monoisotopic Mass: 386.1576606
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(F)cccc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(NCCc1ccccc1F)ncn2)CC
• InChI: InChI=1S/C20H23FN4OS/c1-4-25(5-2)20(26)17-13(3)16-18(23-12-24-19(16)27-17)22-11-10-14-8-6-7-9-15(14)21/h6-9,12H,4-5,10-11H2,1-3H3,(H,22,23,24)
• InChIKey: JHRPUJQJMHCEDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.004425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1722236
• LogD (pH = 7.4): 4.1737437
• Log P: 4.1737633
• Molar Refractivity: 109.3006 cm^3
• Polarizability: 40.04479 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.26
• LOG S: -5.45
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5