3-(2-methoxyethyl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-3-carboxylic acid

• ChemBase ID: 420282
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: c1(nc(cc(n1)C)NC)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)c1nc(C)cc(n1)NC)C(=O)O
• InChI: InChI=1S/C15H24N4O3/c1-11-9-12(16-2)18-14(17-11)19-7-4-5-15(10-19,13(20)21)6-8-22-3/h9H,4-8,10H2,1-3H3,(H,20,21)(H,16,17,18)
• InChIKey: IGYVDNRAQLUCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-[4-methyl-6-(methylamino)-2-pyrimidinyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.089978
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.6757414
• LogD (pH = 7.4): -0.8238553
• Log P: -0.6872614
• Molar Refractivity: 86.2055 cm^3
• Polarizability: 31.523745 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.61
• LOG S: -3.28
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 6