5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol

• ChemBase ID: 658162
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: C(=O)(N1C(c2ncccc2)CCCC1)c1c(nc(nc1)c1cnccc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCCCC1c1ccccn1)c1cccnc1
• InChI: InChI=1S/C20H19N5O2/c26-19-15(13-23-18(24-19)14-6-5-9-21-12-14)20(27)25-11-4-2-8-17(25)16-7-1-3-10-22-16/h1,3,5-7,9-10,12-13,17H,2,4,8,11H2,(H,23,24,26)
• InChIKey: JZCDYJJOKSPZPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol
• IUPAC Traditional name: 5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol
• Synonyms: 2-pyridin-3-yl-5-[(2-pyridin-2-ylpiperidin-1-yl)carbonyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.734467
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.008952
• LogD (pH = 7.4): 3.0307908
• Log P: 3.0312748
• Molar Refractivity: 110.9635 cm^3
• Polarizability: 38.540405 Å^3
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.54
• LOG S: -1.0
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 3