1-(2-amino-6-methoxypyrimidin-4-yl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 393537
• Molecular Formular: C14H18N6O3
• Molecular Mass: 318.33112
• Monoisotopic Mass: 318.14403847
• SMILES: n1c(N2CCC(n3cncc3)(C(=O)O)CC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C14H18N6O3/c1-23-11-8-10(17-13(15)18-11)19-5-2-14(3-6-19,12(21)22)20-7-4-16-9-20/h4,7-9H,2-3,5-6H2,1H3,(H,21,22)(H2,15,17,18)
• InChIKey: ZJIXIVGXQMTJAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0805826
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.4858452
• LogD (pH = 7.4): -0.9913125
• Log P: -0.8338122
• Molar Refractivity: 84.3844 cm^3
• Polarizability: 30.69493 Å^3
• Polar Surface Area: 119.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.49
• LOG S: -1.54
• Polar Surface Area: 119.39 Å^2
• Rotatable Bonds: 4