1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 746523
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: C1(C(=O)O)(CN(Cc2cnc(nc2)NCc2ccccc2)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1cnc(nc1)NCc1ccccc1)C(=O)O
• InChI: InChI=1S/C21H26N4O2/c1-2-9-21(19(26)27)10-6-11-25(16-21)15-18-13-23-20(24-14-18)22-12-17-7-4-3-5-8-17/h2-5,7-8,13-14H,1,6,9-12,15-16H2,(H,26,27)(H,22,23,24)
• InChIKey: FTXVDMGMWPDFJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0497859
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.506409
• LogD (pH = 7.4): 0.49573627
• Log P: 0.5069508
• Molar Refractivity: 107.9924 cm^3
• Polarizability: 40.589874 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.89
• LOG S: -6.41
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 8