N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 333739
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c1(C(=O)NCCCSCc2occc2)cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCCCSCc1ccco1
• InChI: InChI=1S/C18H18N4O2S/c23-18(20-6-2-10-25-13-16-3-1-9-24-16)15-11-21-17(22-12-15)14-4-7-19-8-5-14/h1,3-5,7-9,11-12H,2,6,10,13H2,(H,20,23)
• InChIKey: XFJCGKGQQCDMEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• Synonyms: N-{3-[(2-furylmethyl)thio]propyl}-2-pyridin-4-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.143554
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6611108
• LogD (pH = 7.4): 1.6630404
• Log P: 1.6630658
• Molar Refractivity: 108.9956 cm^3
• Polarizability: 37.64507 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -3.19
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 8