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

• ChemBase ID: 578594
• Molecular Formular: C25H32N4O3S
• Molecular Mass: 468.61158
• Monoisotopic Mass: 468.2195119
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)NCCCOCC
• Canonical SMILES: CCOCCCNC(=O)c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C25H32N4O3S/c1-3-31-13-7-12-26-23(30)21-18(2)20-22(28-17-29-24(20)33-21)27-16-25(10-14-32-15-11-25)19-8-5-4-6-9-19/h4-6,8-9,17H,3,7,10-16H2,1-2H3,(H,26,30)(H,27,28,29)
• InChIKey: YIKQUEZYTVTTSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629322
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.3824744
• LogD (pH = 7.4): 3.3839996
• Log P: 3.384019
• Molar Refractivity: 133.7668 cm^3
• Polarizability: 50.239166 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.98
• LOG S: -5.67
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 8