2-(4-methylphenyl)-5-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 625411
• Molecular Formular: C20H20N4O2S
• Molecular Mass: 380.4634
• Monoisotopic Mass: 380.1306969
• SMILES: C(=O)(N1C(c2nccs2)CCCC1)c1c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CCCCC1c1nccs1
• InChI: InChI=1S/C20H20N4O2S/c1-13-5-7-14(8-6-13)17-22-12-15(18(25)23-17)20(26)24-10-3-2-4-16(24)19-21-9-11-27-19/h5-9,11-12,16H,2-4,10H2,1H3,(H,22,23,25)
• InChIKey: QBQBWIMIBLAVOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-5-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-(4-methylphenyl)-5-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrimidin-4-ol
• Synonyms: 2-(4-methylphenyl)-5-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]carbonyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.778463
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.589895
• LogD (pH = 7.4): 4.589888
• Log P: 4.590067
• Molar Refractivity: 115.3761 cm^3
• Polarizability: 39.88103 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -4.07
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3