2-(4-methylphenyl)-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 789101
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(C(=O)N2CCC(CC2)c2ccncc2)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C22H22N4O2/c1-15-2-4-18(5-3-15)20-24-14-19(21(27)25-20)22(28)26-12-8-17(9-13-26)16-6-10-23-11-7-16/h2-7,10-11,14,17H,8-9,12-13H2,1H3,(H,24,25,27)
• InChIKey: KVKUGBLTUOSBKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-(4-methylphenyl)-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyrimidin-4-ol
• Synonyms: 2-(4-methylphenyl)-5-[(4-pyridin-4-ylpiperidin-1-yl)carbonyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.787639
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0541587
• LogD (pH = 7.4): 4.168344
• Log P: 4.170264
• Molar Refractivity: 118.9695 cm^3
• Polarizability: 41.19451 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: 2.05
• LOG S: -2.38
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3