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

• ChemBase ID: 607107
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: c1(C(=O)NC(c2nc(sc2)C)C)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: Cc1scc(n1)C(NC(=O)c1cnc(nc1O)COc1ccccc1)C
• InChI: InChI=1S/C18H18N4O3S/c1-11(15-10-26-12(2)21-15)20-17(23)14-8-19-16(22-18(14)24)9-25-13-6-4-3-5-7-13/h3-8,10-11H,9H2,1-2H3,(H,20,23)(H,19,22,24)
• InChIKey: ZMICOZJCSMWWKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.56333
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.253805
• LogD (pH = 7.4): 3.2543721
• Log P: 3.2546723
• Molar Refractivity: 97.8117 cm^3
• Polarizability: 36.963295 Å^3
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.35
• LOG S: -3.91
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 6