5-methyl-4-[(oxolan-2-ylmethyl)amino]-N-[(4-phenyloxan-4-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 383191
• Molecular Formular: C25H30N4O3S
• Molecular Mass: 466.5957
• Monoisotopic Mass: 466.20386184
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCCO1)ncn2)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C25H30N4O3S/c1-17-20-22(26-14-19-8-5-11-32-19)28-16-29-24(20)33-21(17)23(30)27-15-25(9-12-31-13-10-25)18-6-3-2-4-7-18/h2-4,6-7,16,19H,5,8-15H2,1H3,(H,27,30)(H,26,28,29)
• InChIKey: DDZQIQFIMJQEKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-[(oxolan-2-ylmethyl)amino]-N-[(4-phenyloxan-4-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 5-methyl-4-[(oxolan-2-ylmethyl)amino]-N-[(4-phenyloxan-4-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 5-methyl-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-4-[(tetrahydro-2-furanylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.617342
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4313238
• LogD (pH = 7.4): 3.432797
• Log P: 3.4328158
• Molar Refractivity: 131.364 cm^3
• Polarizability: 49.591896 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.54
• LOG S: -6.12
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 7