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

• ChemBase ID: 488592
• Molecular Formular: C20H23FN4OS
• Molecular Mass: 386.4862232
• Monoisotopic Mass: 386.1576606
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(F)ccc1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1)F)C
• InChI: InChI=1S/C20H23FN4OS/c1-4-5-9-25(3)20(26)17-13(2)16-18(23-12-24-19(16)27-17)22-11-14-7-6-8-15(21)10-14/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,22,23,24)
• InChIKey: WKSFYOACOBLXTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.506565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.493965
• LogD (pH = 7.4): 4.4953675
• Log P: 4.495385
• Molar Refractivity: 108.922 cm^3
• Polarizability: 40.115574 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: 4.14
• LOG S: -5.38
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5