4-{[2-(benzylamino)pyrimidin-5-yl]methyl}piperazine-2-carboxylic acid

• ChemBase ID: 686780
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: C1(C(=O)O)NCCN(C1)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: OC(=O)C1NCCN(C1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C17H21N5O2/c23-16(24)15-12-22(7-6-18-15)11-14-9-20-17(21-10-14)19-8-13-4-2-1-3-5-13/h1-5,9-10,15,18H,6-8,11-12H2,(H,23,24)(H,19,20,21)
• InChIKey: OIUQJCWBIGRSNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(benzylamino)pyrimidin-5-yl]methyl}piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-{[2-(benzylamino)pyrimidin-5-yl]methyl}piperazine-2-carboxylic acid
• Synonyms: 4-{[2-(benzylamino)pyrimidin-5-yl]methyl}piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: -0.013569736
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.4557314
• LogD (pH = 7.4): -1.4601938
• Log P: -1.4551903
• Molar Refractivity: 92.6027 cm^3
• Polarizability: 34.998028 Å^3
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.9
• LOG S: -4.43
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 6