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

• ChemBase ID: 455946
• Molecular Formular: C16H22N6O3
• Molecular Mass: 346.38428
• Monoisotopic Mass: 346.17533859
• SMILES: n1c(N2CCC(n3cncc3)(C(=O)O)CC2)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1CCC(CC1)(C(=O)O)n1cncc1)C
• InChI: InChI=1S/C16H22N6O3/c1-11(2)25-13-9-12(19-15(17)20-13)21-6-3-16(4-7-21,14(23)24)22-8-5-18-10-22/h5,8-11H,3-4,6-7H2,1-2H3,(H,23,24)(H2,17,19,20)
• InChIKey: RBSRVPOJVSCXBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0792725
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.66742945
• LogD (pH = 7.4): -0.2069124
• Log P: -0.03728692
• Molar Refractivity: 93.5518 cm^3
• Polarizability: 34.347733 Å^3
• Polar Surface Area: 119.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.37
• LOG S: -2.5
• Polar Surface Area: 119.39 Å^2
• Rotatable Bonds: 5