N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 865068
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: c1(C(=O)N(CCCc2n(ccn2)C)C)oc(cc1)CSc1ncccn1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CSc1ncccn1)CCCc1nccn1C
• InChI: InChI=1S/C18H21N5O2S/c1-22-12-10-19-16(22)5-3-11-23(2)17(24)15-7-6-14(25-15)13-26-18-20-8-4-9-21-18/h4,6-10,12H,3,5,11,13H2,1-2H3
• InChIKey: NDXNCXHAGVVIAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7946555
• LogD (pH = 7.4): 1.4897339
• Log P: 1.5282861
• Molar Refractivity: 102.6287 cm^3
• Polarizability: 38.31782 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.19
• LOG S: -3.38
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 8