4-(ethylamino)-N-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 709767
• Molecular Formular: C17H17FN4OS
• Molecular Mass: 344.4064832
• Monoisotopic Mass: 344.1107104
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)NCc1c(F)cccc1
• Canonical SMILES: CCNc1ncnc2c1c(C)c(s2)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C17H17FN4OS/c1-3-19-15-13-10(2)14(24-17(13)22-9-21-15)16(23)20-8-11-6-4-5-7-12(11)18/h4-7,9H,3,8H2,1-2H3,(H,20,23)(H,19,21,22)
• InChIKey: GMJZXZFAZMFXDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethylamino)-N-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-(ethylamino)-N-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-(ethylamino)-N-(2-fluorobenzyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5024395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3030403
• LogD (pH = 7.4): 3.304598
• Log P: 3.3046181
• Molar Refractivity: 94.9003 cm^3
• Polarizability: 34.611675 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.91
• LOG S: -5.21
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3