N-({5-fluoro-7-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 527190
• Molecular Formular: C21H22FN5O2S
• Molecular Mass: 427.4950832
• Monoisotopic Mass: 427.14782419
• SMILES: c12c(c3nc(ncc3)SC)cc(cc1CC(O2)CNC(=O)CCn1nc(cc1)C)F
• Canonical SMILES: CSc1nccc(n1)c1cc(F)cc2c1OC(C2)CNC(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C21H22FN5O2S/c1-13-4-7-27(26-13)8-5-19(28)24-12-16-10-14-9-15(22)11-17(20(14)29-16)18-3-6-23-21(25-18)30-2/h3-4,6-7,9,11,16H,5,8,10,12H2,1-2H3,(H,24,28)
• InChIKey: LATOIMPAWAQITJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-fluoro-7-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-({5-fluoro-7-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-(3-methylpyrazol-1-yl)propanamide
• Synonyms: N-({5-fluoro-7-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.9660118
• LogD (pH = 7.4): 2.9671664
• Log P: 2.9671812
• Molar Refractivity: 124.9376 cm^3
• Polarizability: 44.44494 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.370628
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.19
• LOG S: -5.96
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6