1-(2,6-diaminopyrimidin-4-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid

• ChemBase ID: 517562
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1c(N2CC(C(=O)O)(C/C=C/c3ccccc3)CCC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCCC(C1)(C/C=C/c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H23N5O2/c20-15-12-16(23-18(21)22-15)24-11-5-10-19(13-24,17(25)26)9-4-8-14-6-2-1-3-7-14/h1-4,6-8,12H,5,9-11,13H2,(H,25,26)(H4,20,21,22,23)/b8-4+
• InChIKey: HTOPCHZNPHMLMV-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-diaminopyrimidin-4-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2,6-diaminopyrimidin-4-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid
• Synonyms: 1-(2,6-diaminopyrimidin-4-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.138683
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.2002393
• LogD (pH = 7.4): 0.7717521
• Log P: 1.1742926
• Molar Refractivity: 104.8682 cm^3
• Polarizability: 37.738815 Å^3
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.41
• LOG S: -3.44
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 5