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

• ChemBase ID: 542216
• Molecular Formular: C19H21FN4OS
• Molecular Mass: 372.4596432
• Monoisotopic Mass: 372.14201053
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(F)ccc1)C)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1)F)C
• InChI: InChI=1S/C19H21FN4OS/c1-11(2)8-22-18(25)16-12(3)15-17(23-10-24-19(15)26-16)21-9-13-5-4-6-14(20)7-13/h4-7,10-11H,8-9H2,1-3H3,(H,22,25)(H,21,23,24)
• InChIKey: SIQXMBTVSCOUAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.625612
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1906753
• LogD (pH = 7.4): 4.1920953
• Log P: 4.1921134
• Molar Refractivity: 103.8959 cm^3
• Polarizability: 38.279934 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.32
• LOG S: -6.05
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5