N-cyclopropyl-N-(oxan-4-yl)-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 763432
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: C(=O)(c1oc(cc1)CSc1ncccn1)N(C1CC1)C1CCOCC1
• Canonical SMILES: O=C(N(C1CC1)C1CCOCC1)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C18H21N3O3S/c22-17(21(13-2-3-13)14-6-10-23-11-7-14)16-5-4-15(24-16)12-25-18-19-8-1-9-20-18/h1,4-5,8-9,13-14H,2-3,6-7,10-12H2
• InChIKey: BKZNNRIFDQJAHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-(oxan-4-yl)-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-(oxan-4-yl)-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-cyclopropyl-5-[(pyrimidin-2-ylthio)methyl]-N-(tetrahydro-2H-pyran-4-yl)-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5264482
• LogD (pH = 7.4): 1.5265163
• Log P: 1.5265172
• Molar Refractivity: 97.0699 cm^3
• Polarizability: 36.760876 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.09
• LOG S: -3.2
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6