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

• ChemBase ID: 346648
• Molecular Formular: C19H21FN4OS
• Molecular Mass: 372.4596432
• Monoisotopic Mass: 372.14201053
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(F)ccc1)C)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1)F
• InChI: InChI=1S/C19H21FN4OS/c1-3-4-8-21-18(25)16-12(2)15-17(23-11-24-19(15)26-16)22-10-13-6-5-7-14(20)9-13/h5-7,9,11H,3-4,8,10H2,1-2H3,(H,21,25)(H,22,23,24)
• InChIKey: REOFLCVOPVVPDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.270271
• LogD (pH = 7.4): 4.271691
• Log P: 4.271709
• Molar Refractivity: 104.0253 cm^3
• Polarizability: 38.279934 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.45
• LOG S: -6.25
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5