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

• ChemBase ID: 316968
• Molecular Formular: C20H24N4OS
• Molecular Mass: 368.49576
• Monoisotopic Mass: 368.16708241
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccccc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(NCCc1ccccc1)ncn2)CC
• InChI: InChI=1S/C20H24N4OS/c1-4-24(5-2)20(25)17-14(3)16-18(22-13-23-19(16)26-17)21-12-11-15-9-7-6-8-10-15/h6-10,13H,4-5,11-12H2,1-3H3,(H,21,22,23)
• InChIKey: ILQYIHSUCXCDTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.011387
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0295215
• LogD (pH = 7.4): 4.031042
• Log P: 4.0310616
• Molar Refractivity: 109.0842 cm^3
• Polarizability: 40.367012 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.12
• LOG S: -5.12
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5