N-(2,5-dimethylphenyl)-3-({5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-yl}formamido)propanamide

• ChemBase ID: 653743
• Molecular Formular: C21H22N4O3S
• Molecular Mass: 410.48938
• Monoisotopic Mass: 410.14126158
• SMILES: c1(oc(cc1)CSc1ncccn1)C(=O)NCCC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCNC(=O)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C21H22N4O3S/c1-14-4-5-15(2)17(12-14)25-19(26)8-11-22-20(27)18-7-6-16(28-18)13-29-21-23-9-3-10-24-21/h3-7,9-10,12H,8,11,13H2,1-2H3,(H,22,27)(H,25,26)
• InChIKey: JWBHPVGJGLIUNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethylphenyl)-3-({5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-yl}formamido)propanamide
• IUPAC Traditional name: N-(2,5-dimethylphenyl)-3-({5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-yl}formamido)propanamide
• Synonyms: N-{3-[(2,5-dimethylphenyl)amino]-3-oxopropyl}-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.772256
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0521622
• LogD (pH = 7.4): 3.0522301
• Log P: 3.052231
• Molar Refractivity: 115.6302 cm^3
• Polarizability: 42.6214 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.03
• LOG S: -3.93
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 8