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

• ChemBase ID: 498180
• Molecular Formular: C22H22N4O2S
• Molecular Mass: 406.50068
• Monoisotopic Mass: 406.14634696
• SMILES: c1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)c(nc(nc1)c1ccncc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCC(CC1)Sc1ccccc1C)c1ccncc1
• InChI: InChI=1S/C22H22N4O2S/c1-15-4-2-3-5-19(15)29-17-8-12-26(13-9-17)22(28)18-14-24-20(25-21(18)27)16-6-10-23-11-7-16/h2-7,10-11,14,17H,8-9,12-13H2,1H3,(H,24,25,27)
• InChIKey: JDBAUUSSWOMFFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-2-(pyridin-4-yl)pyrimidin-4-ol
• IUPAC Traditional name: 5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-2-(pyridin-4-yl)pyrimidin-4-ol
• Synonyms: 5-({4-[(2-methylphenyl)thio]piperidin-1-yl}carbonyl)-2-pyridin-4-ylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.773372
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1643553
• LogD (pH = 7.4): 4.1658235
• Log P: 4.1660233
• Molar Refractivity: 126.5622 cm^3
• Polarizability: 44.246635 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.5
• LOG S: -4.3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 4