5-ethyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 720152
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(cc(oc1CC)C(=O)NCCc1nc(nc(c1)O)C)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C19H26N4O3/c1-3-16-14(12-23-8-4-5-9-23)10-17(26-16)19(25)20-7-6-15-11-18(24)22-13(2)21-15/h10-11H,3-9,12H2,1-2H3,(H,20,25)(H,21,22,24)
• InChIKey: XXFVWJWEAZGYOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: 5-ethyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• Synonyms: 5-ethyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.007716
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.59475285
• LogD (pH = 7.4): 1.1925961
• Log P: 2.003023
• Molar Refractivity: 100.5543 cm^3
• Polarizability: 37.526737 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.25
• LOG S: -3.73
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 7