2-(4-methylphenyl)-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 642834
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(=O)c2c(nc(nc2)c2ccc(cc2)C)O)CC(N2C(C)CCCC2)C1
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C21H26N4O2/c1-14-6-8-16(9-7-14)19-22-11-18(20(26)23-19)21(27)24-12-17(13-24)25-10-4-3-5-15(25)2/h6-9,11,15,17H,3-5,10,12-13H2,1-2H3,(H,22,23,26)
• InChIKey: RDOQAISUPBPECS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-(4-methylphenyl)-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrimidin-4-ol
• Synonyms: 2-(4-methylphenyl)-5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.791252
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.198223
• LogD (pH = 7.4): 3.8550115
• Log P: 4.2374997
• Molar Refractivity: 116.6219 cm^3
• Polarizability: 40.664833 Å^3
• Polar Surface Area: 69.56 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: 2.33
• LOG S: -3.86
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3