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

• ChemBase ID: 837233
• Molecular Formular: C16H22N6O3
• Molecular Mass: 346.38428
• Monoisotopic Mass: 346.17533859
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2nc(nc(c2)OC(C)C)N)CC1
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1CCC(CC1)(C(=O)O)n1cccn1)C
• InChI: InChI=1S/C16H22N6O3/c1-11(2)25-13-10-12(19-15(17)20-13)21-8-4-16(5-9-21,14(23)24)22-7-3-6-18-22/h3,6-7,10-11H,4-5,8-9H2,1-2H3,(H,23,24)(H2,17,19,20)
• InChIKey: XNWXUBBCDVXLMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1491048
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.4554682
• LogD (pH = 7.4): -1.0303007
• Log P: -0.44114822
• Molar Refractivity: 104.6037 cm^3
• Polarizability: 34.342453 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: 1.75
• LOG S: -2.83
• Polar Surface Area: 119.39 Å^2
• Rotatable Bonds: 5