5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}-N-[2-(propan-2-yloxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 363509
• Molecular Formular: C25H32N4O3S
• Molecular Mass: 468.61158
• Monoisotopic Mass: 468.2195119
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1)C
• InChI: InChI=1S/C25H32N4O3S/c1-17(2)32-14-11-26-23(30)21-18(3)20-22(28-16-29-24(20)33-21)27-15-25(9-12-31-13-10-25)19-7-5-4-6-8-19/h4-8,16-17H,9-15H2,1-3H3,(H,26,30)(H,27,28,29)
• InChIKey: NEKQIRLRZLMOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}-N-[2-(propan-2-yloxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(2-isopropoxyethyl)-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(2-isopropoxyethyl)-5-methyl-4-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 133.3202 cm^3
• Polarizability: 50.239174 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.598533
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.739091
• LogD (pH = 7.4): 3.740615
• Log P: 3.7406342

供应商提供(Chembridge)

• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2
• Log P: 3.98
• LOG S: -5.55