1-[4-(methylamino)pyrimidin-2-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 706645
• Molecular Formular: C14H18N6O2
• Molecular Mass: 302.33172
• Monoisotopic Mass: 302.14912385
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2nc(ccn2)NC)CC1
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C14H18N6O2/c1-15-11-3-7-16-13(18-11)19-9-4-14(5-10-19,12(21)22)20-8-2-6-17-20/h2-3,6-8H,4-5,9-10H2,1H3,(H,21,22)(H,15,16,18)
• InChIKey: VEVPDPLHSQZZHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(methylamino)pyrimidin-2-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[4-(methylamino)pyrimidin-2-yl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[4-(methylamino)pyrimidin-2-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3028843
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.8614452
• LogD (pH = 7.4): -1.3357716
• Log P: -0.85037875
• Molar Refractivity: 94.153 cm^3
• Polarizability: 29.96271 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: 2.1
• LOG S: -2.8
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4