N-(2-hydroxybutyl)-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 582913
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccccc1)C)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1sc2c(c1C)c(NCCc1ccccc1)ncn2)O
• InChI: InChI=1S/C20H24N4O2S/c1-3-15(25)11-22-19(26)17-13(2)16-18(23-12-24-20(16)27-17)21-10-9-14-7-5-4-6-8-14/h4-8,12,15,25H,3,9-11H2,1-2H3,(H,22,26)(H,21,23,24)
• InChIKey: NAPRMOHJYBXJGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxybutyl)-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(2-hydroxybutyl)-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(2-hydroxybutyl)-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.41584
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.3412042
• LogD (pH = 7.4): 3.342745
• Log P: 3.3427649
• Molar Refractivity: 109.9254 cm^3
• Polarizability: 40.99472 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.65
• LOG S: -5.56
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 7