5-(4-aminopiperidine-1-carbonyl)-2-(3,5-dichlorophenyl)pyrimidin-4-ol

• ChemBase ID: 710631
• Molecular Formular: C16H16Cl2N4O2
• Molecular Mass: 367.22984
• Monoisotopic Mass: 366.06503113
• SMILES: c1(C(=O)N2CCC(CC2)N)c(nc(nc1)c1cc(cc(c1)Cl)Cl)O
• Canonical SMILES: NC1CCN(CC1)C(=O)c1cnc(nc1O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C16H16Cl2N4O2/c17-10-5-9(6-11(18)7-10)14-20-8-13(15(23)21-14)16(24)22-3-1-12(19)2-4-22/h5-8,12H,1-4,19H2,(H,20,21,23)
• InChIKey: AUUBNUAQWLDLBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-aminopiperidine-1-carbonyl)-2-(3,5-dichlorophenyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-(4-aminopiperidine-1-carbonyl)-2-(3,5-dichlorophenyl)pyrimidin-4-ol
• Synonyms: 5-[(4-aminopiperidin-1-yl)carbonyl]-2-(3,5-dichlorophenyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.837971
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.18213286
• LogD (pH = 7.4): 0.5361542
• Log P: 2.6736324
• Molar Refractivity: 104.291 cm^3
• Polarizability: 36.066677 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.75
• LOG S: -3.37
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 2