N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)furan-3-carboxamide

• ChemBase ID: 669090
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)c2cocc2)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cocc1)C1CCCCC1
• InChI: InChI=1S/C18H23N3O2/c1-21(16-7-3-2-4-8-16)17-14(6-5-10-19-17)12-20-18(22)15-9-11-23-13-15/h5-6,9-11,13,16H,2-4,7-8,12H2,1H3,(H,20,22)
• InChIKey: LWPQDFYJFCLTGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)furan-3-carboxamide
• IUPAC Traditional name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)furan-3-carboxamide
• Synonyms: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.965763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4984102
• LogD (pH = 7.4): 3.171969
• Log P: 3.1963804
• Molar Refractivity: 90.7585 cm^3
• Polarizability: 33.86712 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -3.75
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5