4-hydroxy-N-[(3-methoxyphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 509227
• Molecular Formular: C17H16N4O3S
• Molecular Mass: 356.39894
• Monoisotopic Mass: 356.09431139
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCc2cc(OC)ccc2)cn1)O
• Canonical SMILES: COc1cccc(c1)CNC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C17H16N4O3S/c1-10-20-14(9-25-10)15-18-8-13(17(23)21-15)16(22)19-7-11-4-3-5-12(6-11)24-2/h3-6,8-9H,7H2,1-2H3,(H,19,22)(H,18,21,23)
• InChIKey: NNHVLMLNAHCCQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[(3-methoxyphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[(3-methoxyphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-(3-methoxybenzyl)-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.589328
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1172917
• LogD (pH = 7.4): 3.1170225
• Log P: 3.117295
• Molar Refractivity: 104.7558 cm^3
• Polarizability: 35.811356 Å^3
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.18
• LOG S: -3.66
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 5