3-(cyclopropylmethyl)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidine-3-carboxylic acid

• ChemBase ID: 825033
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: C1(C(=O)O)(CN(Cc2cnc(nc2)N(C)C)CCC1)CC1CC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)Cc1cnc(nc1)N(C)C)CC1CC1
• InChI: InChI=1S/C17H26N4O2/c1-20(2)16-18-9-14(10-19-16)11-21-7-3-6-17(12-21,15(22)23)8-13-4-5-13/h9-10,13H,3-8,11-12H2,1-2H3,(H,22,23)
• InChIKey: OHQBGVXSWSUDJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethyl)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(cyclopropylmethyl)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidine-3-carboxylic acid
• Synonyms: 3-(cyclopropylmethyl)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0582175
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.45548582
• LogD (pH = 7.4): -0.46654794
• Log P: -0.4549394
• Molar Refractivity: 90.3169 cm^3
• Polarizability: 34.205982 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -5.41
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6