2-methyl-6-{2-[4-phenyl-5-(1,3-thiazol-2-yl)-1H-imidazol-1-yl]ethyl}pyrimidin-4-ol

• ChemBase ID: 835503
• Molecular Formular: C19H17N5OS
• Molecular Mass: 363.43618
• Monoisotopic Mass: 363.11538119
• SMILES: c1(c(ncn1CCc1nc(nc(c1)O)C)c1ccccc1)c1nccs1
• Canonical SMILES: Oc1cc(CCn2cnc(c2c2nccs2)c2ccccc2)nc(n1)C
• InChI: InChI=1S/C19H17N5OS/c1-13-22-15(11-16(25)23-13)7-9-24-12-21-17(14-5-3-2-4-6-14)18(24)19-20-8-10-26-19/h2-6,8,10-12H,7,9H2,1H3,(H,22,23,25)
• InChIKey: SISAWUXKDUFLLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{2-[4-phenyl-5-(1,3-thiazol-2-yl)-1H-imidazol-1-yl]ethyl}pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-{2-[4-phenyl-5-(1,3-thiazol-2-yl)imidazol-1-yl]ethyl}pyrimidin-4-ol
• Synonyms: 2-methyl-6-{2-[4-phenyl-5-(1,3-thiazol-2-yl)-1H-imidazol-1-yl]ethyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.693724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5503018
• LogD (pH = 7.4): 3.5819666
• Log P: 3.5823898
• Molar Refractivity: 111.2341 cm^3
• Polarizability: 39.8485 Å^3
• Polar Surface Area: 76.72 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: 2.96
• LOG S: -4.38
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5