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

• ChemBase ID: 685264
• Molecular Formular: C20H24N4OS
• Molecular Mass: 368.49576
• Monoisotopic Mass: 368.16708241
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccccc1)C)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1sc2c(c1C)c(NCCc1ccccc1)ncn2)C
• InChI: InChI=1S/C20H24N4OS/c1-13(2)11-22-19(25)17-14(3)16-18(23-12-24-20(16)26-17)21-10-9-15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3,(H,22,25)(H,21,23,24)
• InChIKey: BBDSDNBRUOXOGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.627053
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3365107
• LogD (pH = 7.4): 4.3380527
• Log P: 4.338073
• Molar Refractivity: 108.4345 cm^3
• Polarizability: 40.366974 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.83
• LOG S: -6.06
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6