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

• ChemBase ID: 344312
• Molecular Formular: C24H30N4O3S
• Molecular Mass: 454.585
• Monoisotopic Mass: 454.20386184
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1)O
• InChI: InChI=1S/C24H30N4O3S/c1-3-18(29)13-25-22(30)20-16(2)19-21(27-15-28-23(19)32-20)26-14-24(9-11-31-12-10-24)17-7-5-4-6-8-17/h4-8,15,18,29H,3,9-14H2,1-2H3,(H,25,30)(H,26,27,28)
• InChIKey: SUPKOOWMXAYNMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.415766
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.2616792
• LogD (pH = 7.4): 3.2632027
• Log P: 3.2632222
• Molar Refractivity: 128.3444 cm^3
• Polarizability: 48.32918 Å^3
• Polar Surface Area: 96.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.36
• LOG S: -5.01
• Polar Surface Area: 96.37 Å^2
• Rotatable Bonds: 7