4-{[2-(dimethylamino)ethyl]amino}-5-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 836216
• Molecular Formular: C20H22F3N5OS
• Molecular Mass: 437.4817896
• Monoisotopic Mass: 437.14971601
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)NCc1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(CCNc1ncnc2c1c(C)c(s2)C(=O)NCc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C20H22F3N5OS/c1-12-15-17(24-8-9-28(2)3)26-11-27-19(15)30-16(12)18(29)25-10-13-4-6-14(7-5-13)20(21,22)23/h4-7,11H,8-10H2,1-3H3,(H,25,29)(H,24,26,27)
• InChIKey: JAMBFGXRQRNEKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(dimethylamino)ethyl]amino}-5-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-{[2-(dimethylamino)ethyl]amino}-5-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-{[2-(dimethylamino)ethyl]amino}-5-methyl-N-[4-(trifluoromethyl)benzyl]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.595041
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.66742027
• LogD (pH = 7.4): 2.370675
• Log P: 3.7016013
• Molar Refractivity: 113.9281 cm^3
• Polarizability: 41.206356 Å^3
• Polar Surface Area: 70.15 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: 4.33
• LOG S: -5.56
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6