N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase ID: 669692
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCCSCc1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)c1cnc(nc1O)C)C
• InChI: InChI=1S/C16H22N4O3S/c1-11-18-8-14(16(22)19-11)15(21)17-6-7-24-10-13-5-4-12(23-13)9-20(2)3/h4-5,8H,6-7,9-10H2,1-3H3,(H,17,21)(H,18,19,22)
• InChIKey: PIGUUPOOZQNIKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide
• Synonyms: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.96144
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.90509874
• LogD (pH = 7.4): 0.87571716
• Log P: 1.6390312
• Molar Refractivity: 96.369 cm^3
• Polarizability: 35.883648 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.97
• LOG S: -2.58
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 8