2-[2-(3-phenylpiperazin-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase ID: 862714
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CC(NCC1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c26-19(27)15-6-8-21-17(12-15)16-7-9-23-20(24-16)25-11-10-22-18(13-25)14-4-2-1-3-5-14/h1-9,12,18,22H,10-11,13H2,(H,26,27)
• InChIKey: UCTUFOQATLOMOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-phenylpiperazin-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[2-(3-phenylpiperazin-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• Synonyms: 2-[2-(3-phenylpiperazin-1-yl)pyrimidin-4-yl]isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5887098
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.46930438
• LogD (pH = 7.4): 0.43637225
• Log P: 0.47122553
• Molar Refractivity: 101.6266 cm^3
• Polarizability: 39.820747 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.67
• LOG S: -4.12
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 4