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

• ChemBase ID: 769587
• Molecular Formular: C17H23N7O2
• Molecular Mass: 357.41022
• Monoisotopic Mass: 357.19132301
• SMILES: n1c(cc(nc1N)N1CCC(n2cncc2)(C(=O)O)CC1)N1CCCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCCC1)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C17H23N7O2/c18-16-20-13(22-6-1-2-7-22)11-14(21-16)23-8-3-17(4-9-23,15(25)26)24-10-5-19-12-24/h5,10-12H,1-4,6-9H2,(H,25,26)(H2,18,20,21)
• InChIKey: BGEMQPZVKXGJAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.09397657
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.7838011
• LogD (pH = 7.4): -0.31206125
• Log P: -0.1464011
• Molar Refractivity: 99.8908 cm^3
• Polarizability: 35.89879 Å^3
• Polar Surface Area: 113.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.79
• LOG S: -2.09
• Polar Surface Area: 113.4 Å^2
• Rotatable Bonds: 4