1-(4-aminopyrimidin-2-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid

• ChemBase ID: 643590
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(nc(ccn1)N)N1CC(C(=O)O)(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: Nc1ccnc(n1)N1CCCC(C1)(C/C=C/c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H22N4O2/c20-16-9-12-21-18(22-16)23-13-5-11-19(14-23,17(24)25)10-4-8-15-6-2-1-3-7-15/h1-4,6-9,12H,5,10-11,13-14H2,(H,24,25)(H2,20,21,22)/b8-4+
• InChIKey: NKKGVBCYTBOLQI-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopyrimidin-2-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-aminopyrimidin-2-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid
• Synonyms: 1-(4-aminopyrimidin-2-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.12374
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8941133
• LogD (pH = 7.4): 1.4639611
• Log P: 1.867399
• Molar Refractivity: 99.8543 cm^3
• Polarizability: 36.597454 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.89
• LOG S: -4.59
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5