N-[2-(2-fluorophenyl)ethyl]-5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 402813
• Molecular Formular: C23H28FN5O2S
• Molecular Mass: 457.5641232
• Monoisotopic Mass: 457.19477438
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1CCOCC1)C)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCCN1CCOCC1)ncn2)NCCc1ccccc1F
• InChI: InChI=1S/C23H28FN5O2S/c1-16-19-21(25-8-4-10-29-11-13-31-14-12-29)27-15-28-23(19)32-20(16)22(30)26-9-7-17-5-2-3-6-18(17)24/h2-3,5-6,15H,4,7-14H2,1H3,(H,26,30)(H,25,27,28)
• InChIKey: AIBOOVGAJCJZBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)ethyl]-5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[2-(2-fluorophenyl)ethyl]-5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-[2-(2-fluorophenyl)ethyl]-5-methyl-4-{[3-(4-morpholinyl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.626049
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4479077
• LogD (pH = 7.4): 2.9051812
• Log P: 3.0965753
• Molar Refractivity: 126.8657 cm^3
• Polarizability: 47.15023 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.0
• LOG S: -5.11
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 9