N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase ID: 514175
• Molecular Formular: C15H18N4O4S
• Molecular Mass: 350.39282
• Monoisotopic Mass: 350.10487608
• SMILES: C(=O)(NC(C(=O)NCCc1nc(cc(n1)O)O)(C)C)c1sccc1
• Canonical SMILES: Oc1cc(O)nc(n1)CCNC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C15H18N4O4S/c1-15(2,19-13(22)9-4-3-7-24-9)14(23)16-6-5-10-17-11(20)8-12(21)18-10/h3-4,7-8H,5-6H2,1-2H3,(H,16,23)(H,19,22)(H2,17,18,20,21)
• InChIKey: WNNGNGGEZHJTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC Traditional name: N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• Synonyms: N-(2-{[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]amino}-1,1-dimethyl-2-oxoethyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.489918
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.8092235
• LogD (pH = 7.4): 1.8091897
• Log P: 1.809224
• Molar Refractivity: 89.0095 cm^3
• Polarizability: 33.260395 Å^3
• Polar Surface Area: 124.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: 1.35
• LOG S: -2.9
• Polar Surface Area: 124.44 Å^2
• Rotatable Bonds: 6