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

• ChemBase ID: 752868
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: C1(C(=O)O)(CN(Cc2cnc(nc2)NC(C)C)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1cnc(nc1)NC(C)C)C(=O)O
• InChI: InChI=1S/C17H26N4O2/c1-4-6-17(15(22)23)7-5-8-21(12-17)11-14-9-18-16(19-10-14)20-13(2)3/h4,9-10,13H,1,5-8,11-12H2,2-3H3,(H,22,23)(H,18,19,20)
• InChIKey: YZYKAMPMFGXZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0507617
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.44468522
• LogD (pH = 7.4): -0.45533347
• Log P: -0.4441406
• Molar Refractivity: 92.5472 cm^3
• Polarizability: 34.685932 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.99
• LOG S: -5.29
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7