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

• ChemBase ID: 441648
• Molecular Formular: C23H28N4O2S2
• Molecular Mass: 456.62402
• Monoisotopic Mass: 456.16536816
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H28N4O2S2/c1-16-18-20(26-15-27-22(18)31-19(16)21(28)24-10-13-30-2)25-14-23(8-11-29-12-9-23)17-6-4-3-5-7-17/h3-7,15H,8-14H2,1-2H3,(H,24,28)(H,25,26,27)
• InChIKey: FGAOUANFADXQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.619071
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8050518
• LogD (pH = 7.4): 3.8065765
• Log P: 3.806596
• Molar Refractivity: 130.2352 cm^3
• Polarizability: 48.920403 Å^3
• Polar Surface Area: 76.14 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: 3.91
• LOG S: -5.73
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7