2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid

• ChemBase ID: 789768
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: n1c(cc(nc1N)c1c(C(=O)O)cccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1ccccc1C(=O)O
• InChI: InChI=1S/C16H19N5O2/c1-20-6-8-21(9-7-20)14-10-13(18-16(17)19-14)11-4-2-3-5-12(11)15(22)23/h2-5,10H,6-9H2,1H3,(H,22,23)(H2,17,18,19)
• InChIKey: JIHFLKPOWBHTOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid
• IUPAC Traditional name: 2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid
• Synonyms: 2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8954768
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2657214
• LogD (pH = 7.4): -0.68944097
• Log P: -0.6284761
• Molar Refractivity: 90.1813 cm^3
• Polarizability: 34.094955 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.1
• LOG S: -2.42
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3