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

• ChemBase ID: 789973
• Molecular Formular: C23H22FN5OS
• Molecular Mass: 435.5170832
• Monoisotopic Mass: 435.15290957
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(F)cccc1)C)C(=O)NCCc1cnccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCc1ccccc1F)ncn2)NCCc1cccnc1
• InChI: InChI=1S/C23H22FN5OS/c1-15-19-21(26-12-9-17-6-2-3-7-18(17)24)28-14-29-23(19)31-20(15)22(30)27-11-8-16-5-4-10-25-13-16/h2-7,10,13-14H,8-9,11-12H2,1H3,(H,27,30)(H,26,28,29)
• InChIKey: ODDVNAHQVDGFMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.62601
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.93948
• LogD (pH = 7.4): 4.030608
• Log P: 4.0319333
• Molar Refractivity: 122.1174 cm^3
• Polarizability: 45.052364 Å^3
• Polar Surface Area: 79.8 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: 4.11
• LOG S: -6.9
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 8