1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 718471
• Molecular Formular: C15H19FN6O2
• Molecular Mass: 334.3487632
• Monoisotopic Mass: 334.1553521
• SMILES: n1c(N2CCC(n3c(ncc3)C)(C(=O)O)CC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C15H19FN6O2/c1-10-18-5-8-22(10)15(13(23)24)3-6-21(7-4-15)14-19-9-11(16)12(17-2)20-14/h5,8-9H,3-4,6-7H2,1-2H3,(H,23,24)(H,17,19,20)
• InChIKey: SVWFGGOWUFTGFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3283374
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.6765924
• LogD (pH = 7.4): -0.85903525
• Log P: -0.58894485
• Molar Refractivity: 87.7582 cm^3
• Polarizability: 31.485994 Å^3
• Polar Surface Area: 96.17 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: 2.19
• LOG S: -3.11
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4