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

• ChemBase ID: 641509
• Molecular Formular: C14H19N7O2
• Molecular Mass: 317.34636
• Monoisotopic Mass: 317.16002288
• SMILES: n1c(N2CCC(n3cncc3)(C(=O)O)CC2)cc(nc1N)NC
• Canonical SMILES: CNc1cc(nc(n1)N)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C14H19N7O2/c1-16-10-8-11(19-13(15)18-10)20-5-2-14(3-6-20,12(22)23)21-7-4-17-9-21/h4,7-9H,2-3,5-6H2,1H3,(H,22,23)(H3,15,16,18,19)
• InChIKey: ZTZQYUYIRYZBCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.2694259
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.946954
• LogD (pH = 7.4): -1.3882679
• Log P: -1.258596
• Molar Refractivity: 88.115 cm^3
• Polarizability: 31.12568 Å^3
• Polar Surface Area: 122.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.17
• LOG S: -2.12
• Polar Surface Area: 122.19 Å^2
• Rotatable Bonds: 4