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

• ChemBase ID: 606465
• Molecular Formular: C19H19F3N4O3S
• Molecular Mass: 440.4393696
• Monoisotopic Mass: 440.11299615
• SMILES: c1(c(c2c(s1)ncnc2NCCOC)C)C(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: COCCNc1ncnc2c1c(C)c(s2)C(=O)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C19H19F3N4O3S/c1-11-14-16(23-6-7-28-2)25-10-26-18(14)30-15(11)17(27)24-9-12-4-3-5-13(8-12)29-19(20,21)22/h3-5,8,10H,6-7,9H2,1-2H3,(H,24,27)(H,23,25,26)
• InChIKey: WUGPEELYWKDDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.575765
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.1877465
• LogD (pH = 7.4): 4.189225
• Log P: 4.1892443
• Molar Refractivity: 104.0491 cm^3
• Polarizability: 39.37463 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.13
• LOG S: -5.84
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 7