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

• ChemBase ID: 481581
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c1(nc(cc(n1)C)NC)N1CCC(n2c(ncc2)C)(C(=O)O)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C16H22N6O2/c1-11-10-13(17-3)20-15(19-11)21-7-4-16(5-8-21,14(23)24)22-9-6-18-12(22)2/h6,9-10H,4-5,7-8H2,1-3H3,(H,23,24)(H,17,19,20)
• InChIKey: MPECZCHESTZSGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.437673
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.2576685
• LogD (pH = 7.4): -1.2514381
• Log P: -1.3427328
• Molar Refractivity: 92.1333 cm^3
• Polarizability: 33.479507 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: 2.26
• LOG S: -3.14
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4