5-[2-(aminomethyl)piperidine-1-carbonyl]-2-[(2,6-dichlorophenyl)methyl]pyrimidin-4-ol

• ChemBase ID: 321062
• Molecular Formular: C18H20Cl2N4O2
• Molecular Mass: 395.283
• Monoisotopic Mass: 394.09633126
• SMILES: C(=O)(c1c(nc(nc1)Cc1c(Cl)cccc1Cl)O)N1C(CN)CCCC1
• Canonical SMILES: NCC1CCCCN1C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H20Cl2N4O2/c19-14-5-3-6-15(20)12(14)8-16-22-10-13(17(25)23-16)18(26)24-7-2-1-4-11(24)9-21/h3,5-6,10-11H,1-2,4,7-9,21H2,(H,22,23,25)
• InChIKey: UISJHLGYXQPSMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(aminomethyl)piperidine-1-carbonyl]-2-[(2,6-dichlorophenyl)methyl]pyrimidin-4-ol
• IUPAC Traditional name: 5-[2-(aminomethyl)piperidine-1-carbonyl]-2-[(2,6-dichlorophenyl)methyl]pyrimidin-4-ol
• Synonyms: 5-{[2-(aminomethyl)piperidin-1-yl]carbonyl}-2-(2,6-dichlorobenzyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.86127
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7083248
• LogD (pH = 7.4): 2.026992
• Log P: 3.6789665
• Molar Refractivity: 102.6064 cm^3
• Polarizability: 38.997078 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.65
• LOG S: -3.49
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4