1-(4-amino-5-methylpyrimidin-2-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 818149
• Molecular Formular: C14H18N6O2
• Molecular Mass: 302.33172
• Monoisotopic Mass: 302.14912385
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2nc(c(cn2)C)N)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncc(c(n1)N)C)n1cccn1
• InChI: InChI=1S/C14H18N6O2/c1-10-9-16-13(18-11(10)15)19-7-3-14(4-8-19,12(21)22)20-6-2-5-17-20/h2,5-6,9H,3-4,7-8H2,1H3,(H,21,22)(H2,15,16,18)
• InChIKey: XOCZOUPDNBPUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-5-methylpyrimidin-2-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-amino-5-methylpyrimidin-2-yl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(4-amino-5-methylpyrimidin-2-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.329091
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.6522097
• LogD (pH = 7.4): -1.2107189
• Log P: -0.63830143
• Molar Refractivity: 93.7008 cm^3
• Polarizability: 29.889904 Å^3
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.76
• LOG S: -2.51
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 3