1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 340596
• Molecular Formular: C16H21N7O2
• Molecular Mass: 343.38364
• Monoisotopic Mass: 343.17567295
• SMILES: n1c(N2CCC(n3cncc3)(C(=O)O)CC2)cc(nc1N)NC1CC1
• Canonical SMILES: Nc1nc(cc(n1)NC1CC1)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C16H21N7O2/c17-15-20-12(19-11-1-2-11)9-13(21-15)22-6-3-16(4-7-22,14(24)25)23-8-5-18-10-23/h5,8-11H,1-4,6-7H2,(H,24,25)(H3,17,19,20,21)
• InChIKey: FGJNATRGSPHVAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2824202
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.4465457
• LogD (pH = 7.4): -0.91130245
• Log P: -0.7706775
• Molar Refractivity: 95.3262 cm^3
• Polarizability: 34.069702 Å^3
• Polar Surface Area: 122.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.53
• LOG S: -2.62
• Polar Surface Area: 122.19 Å^2
• Rotatable Bonds: 5