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

• ChemBase ID: 687961
• Molecular Formular: C16H16Cl2N4O2
• Molecular Mass: 367.22984
• Monoisotopic Mass: 366.06503113
• SMILES: c1(C(=O)N2CCNCC2)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)N1CCNCC1
• InChI: InChI=1S/C16H16Cl2N4O2/c17-12-2-1-3-13(18)10(12)8-14-20-9-11(15(23)21-14)16(24)22-6-4-19-5-7-22/h1-3,9,19H,4-8H2,(H,20,21,23)
• InChIKey: WKQHDEJSOPGVKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-5-(piperazine-1-carbonyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-5-(piperazine-1-carbonyl)pyrimidin-4-ol
• Synonyms: 2-(2,6-dichlorobenzyl)-5-(piperazin-1-ylcarbonyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.864186
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8705201
• LogD (pH = 7.4): 2.593642
• Log P: 3.1543732
• Molar Refractivity: 93.5998 cm^3
• Polarizability: 35.33878 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: 1.06
• LOG S: -2.78