N-(1-methoxypropan-2-yl)-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 699754
• Molecular Formular: C24H30N4O3S
• Molecular Mass: 454.585
• Monoisotopic Mass: 454.20386184
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1)C
• InChI: InChI=1S/C24H30N4O3S/c1-16(13-30-3)28-22(29)20-17(2)19-21(26-15-27-23(19)32-20)25-14-24(9-11-31-12-10-24)18-7-5-4-6-8-18/h4-8,15-16H,9-14H2,1-3H3,(H,28,29)(H,25,26,27)
• InChIKey: KEKWZSMXWGPLBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methoxypropan-2-yl)-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(1-methoxypropan-2-yl)-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(2-methoxy-1-methylethyl)-5-methyl-4-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.709099
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.3822856
• LogD (pH = 7.4): 3.383807
• Log P: 3.3838263
• Molar Refractivity: 128.5716 cm^3
• Polarizability: 48.400715 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.45
• LOG S: -4.94
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 7