1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 437323
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2nc(cc(n2)C)NC)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C15H20N6O2/c1-11-10-12(16-2)19-14(18-11)20-8-4-15(5-9-20,13(22)23)21-7-3-6-17-21/h3,6-7,10H,4-5,8-9H2,1-2H3,(H,22,23)(H,16,18,19)
• InChIKey: IQDDDWPGIYSVAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.56
• LOG S: -3.3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2

JChem

• Molar Refractivity: 98.7445 cm^3
• Polarizability: 31.717731 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.3934093
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.1866077
• LogD (pH = 7.4): -1.3260239
• Log P: -1.1924882