4-hydroxy-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 511949
• Molecular Formular: C19H18N4O2S
• Molecular Mass: 366.43682
• Monoisotopic Mass: 366.11504684
• SMILES: c1(C(=O)N(Cc2cc(SC)ccc2)C)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1cnc(nc1O)c1ccccn1)C
• InChI: InChI=1S/C19H18N4O2S/c1-23(12-13-6-5-7-14(10-13)26-2)19(25)15-11-21-17(22-18(15)24)16-8-3-4-9-20-16/h3-11H,12H2,1-2H3,(H,21,22,24)
• InChIKey: LGRFCXJVXLBNIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-methyl-N-[3-(methylthio)benzyl]-2-pyridin-2-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.612087
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.18057
• LogD (pH = 7.4): 4.1803465
• Log P: 4.180606
• Molar Refractivity: 114.1422 cm^3
• Polarizability: 39.5301 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -3.34
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 5