2-[(2,6-dichlorophenyl)methyl]-5-(3-methoxypiperidine-1-carbonyl)pyrimidin-4-ol

• ChemBase ID: 707220
• Molecular Formular: C18H19Cl2N3O3
• Molecular Mass: 396.26776
• Monoisotopic Mass: 395.08034684
• SMILES: c1(C(=O)N2CC(OC)CCC2)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: COC1CCCN(C1)C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H19Cl2N3O3/c1-26-11-4-3-7-23(10-11)18(25)13-9-21-16(22-17(13)24)8-12-14(19)5-2-6-15(12)20/h2,5-6,9,11H,3-4,7-8,10H2,1H3,(H,21,22,24)
• InChIKey: RAXVXDRFFYAWEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-5-(3-methoxypiperidine-1-carbonyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-5-(3-methoxypiperidine-1-carbonyl)pyrimidin-4-ol
• Synonyms: 2-(2,6-dichlorobenzyl)-5-[(3-methoxypiperidin-1-yl)carbonyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.854152
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.051703
• LogD (pH = 7.4): 4.051557
• Log P: 4.0517054
• Molar Refractivity: 101.0991 cm^3
• Polarizability: 38.202354 Å^3
• Polar Surface Area: 75.55 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: 1.71
• LOG S: -3.55
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4