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

• ChemBase ID: 625951
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: c1(nc(cc(n1)C)NC)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC(CC1)(C(=O)O)n1ccnc1
• InChI: InChI=1S/C15H20N6O2/c1-11-9-12(16-2)19-14(18-11)20-6-3-15(4-7-20,13(22)23)21-8-5-17-10-21/h5,8-10H,3-4,6-7H2,1-2H3,(H,22,23)(H,16,18,19)
• InChIKey: YQTIJJZHQJKUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3424044
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.905059
• LogD (pH = 7.4): -1.2575914
• Log P: -1.2700272
• Molar Refractivity: 87.6926 cm^3
• Polarizability: 31.723042 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: 2.18
• LOG S: -2.97
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4