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

• ChemBase ID: 417150
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccccc1)C)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1C)c(NCCc1ccccc1)ncn2)CC
• InChI: InChI=1S/C20H24N4O2S/c1-3-24(11-12-25)20(26)17-14(2)16-18(22-13-23-19(16)27-17)21-10-9-15-7-5-4-6-8-15/h4-8,13,25H,3,9-12H2,1-2H3,(H,21,22,23)
• InChIKey: ZTKVMKXWEFHTQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573462
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.982613
• LogD (pH = 7.4): 2.984132
• Log P: 2.9841514
• Molar Refractivity: 110.6279 cm^3
• Polarizability: 40.99476 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.29
• LOG S: -4.35
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7