N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 535296
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: C(=O)(N(Cc1n(ccn1)C)C1CC1)c1oc(cc1)CSc1ncccn1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C18H19N5O2S/c1-22-10-9-19-16(22)11-23(13-3-4-13)17(24)15-6-5-14(25-15)12-26-18-20-7-2-8-21-18/h2,5-10,13H,3-4,11-12H2,1H3
• InChIKey: FFOKXSVPXUEKDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9196875
• LogD (pH = 7.4): 1.4505267
• Log P: 1.4681766
• Molar Refractivity: 100.3855 cm^3
• Polarizability: 37.597584 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.49
• LOG S: -2.31
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 7