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

• ChemBase ID: 599805
• Molecular Formular: C19H21Cl2N3O3
• Molecular Mass: 410.29434
• Monoisotopic Mass: 409.09599691
• SMILES: C(=O)(c1c(nc(nc1)Cc1c(Cl)cccc1Cl)O)N1C(COCC1)CCC
• Canonical SMILES: CCCC1COCCN1C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C19H21Cl2N3O3/c1-2-4-12-11-27-8-7-24(12)19(26)14-10-22-17(23-18(14)25)9-13-15(20)5-3-6-16(13)21/h3,5-6,10,12H,2,4,7-9,11H2,1H3,(H,22,23,25)
• InChIKey: UCZIAKPTHSASFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.849416
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.766336
• LogD (pH = 7.4): 4.766188
• Log P: 4.7663383
• Molar Refractivity: 105.4627 cm^3
• Polarizability: 40.03021 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.65
• LOG S: -4.45
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5