N-[2-(3-fluorophenyl)ethyl]-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 419081
• Molecular Formular: C20H23FN4O2S
• Molecular Mass: 402.4856232
• Monoisotopic Mass: 402.15257522
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C20H23FN4O2S/c1-13-16-18(22-8-4-10-27-2)24-12-25-20(16)28-17(13)19(26)23-9-7-14-5-3-6-15(21)11-14/h3,5-6,11-12H,4,7-10H2,1-2H3,(H,23,26)(H,22,24,25)
• InChIKey: AGWKRRBLIZVLQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-fluorophenyl)ethyl]-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[2-(3-fluorophenyl)ethyl]-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-[2-(3-fluorophenyl)ethyl]-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.626066
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.247886
• LogD (pH = 7.4): 3.249436
• Log P: 3.2494557
• Molar Refractivity: 110.8156 cm^3
• Polarizability: 40.836983 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.73
• LOG S: -6.03
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 8