2-[({5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]furan-2-yl}methyl)sulfanyl]pyrimidine

• ChemBase ID: 508170
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)oc(cc1)CSc1ncccn1
• Canonical SMILES: O=C(c1ccc(o1)CSc1ncccn1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C18H19N5O2S/c24-17(23-10-1-3-13(11-23)16-19-8-9-20-16)15-5-4-14(25-15)12-26-18-21-6-2-7-22-18/h2,4-9,13H,1,3,10-12H2,(H,19,20)
• InChIKey: YKMBVIRPODQKNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]furan-2-yl}methyl)sulfanyl]pyrimidine
• IUPAC Traditional name: 2-[({5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]furan-2-yl}methyl)sulfanyl]pyrimidine
• Synonyms: 2-{[(5-{[3-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2-furyl)methyl]thio}pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7738828
• LogD (pH = 7.4): 1.4872438
• Log P: 1.5299709
• Molar Refractivity: 100.4209 cm^3
• Polarizability: 37.67709 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.93
• LOG S: -2.69
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 5