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

• ChemBase ID: 501755
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)c1c(nc(nc1)c1cnccc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCCCC1c1cccnc1)c1cccnc1
• InChI: InChI=1S/C20H19N5O2/c26-19-16(13-23-18(24-19)15-6-4-9-22-12-15)20(27)25-10-2-1-7-17(25)14-5-3-8-21-11-14/h3-6,8-9,11-13,17H,1-2,7,10H2,(H,23,24,26)
• InChIKey: ZKXIRAPZRUIYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.735738
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6810586
• LogD (pH = 7.4): 2.7568939
• Log P: 2.758163
• Molar Refractivity: 111.4106 cm^3
• Polarizability: 38.53949 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