1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 427238
• Molecular Formular: C15H22N4O4
• Molecular Mass: 322.35958
• Monoisotopic Mass: 322.1641052
• SMILES: C(=O)(c1c(nc(nc1)N)C)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1cnc(nc1C)N)C(=O)O
• InChI: InChI=1S/C15H22N4O4/c1-10-11(8-17-14(16)18-10)12(20)19-6-3-4-15(9-19,13(21)22)5-7-23-2/h8H,3-7,9H2,1-2H3,(H,21,22)(H2,16,17,18)
• InChIKey: AFMABLBBYWFWQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(2-amino-4-methyl-5-pyrimidinyl)carbonyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8990536
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.0369773
• LogD (pH = 7.4): -3.5402198
• Log P: -0.73247874
• Molar Refractivity: 84.8418 cm^3
• Polarizability: 31.45026 Å^3
• Polar Surface Area: 118.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.8
• LOG S: -2.18
• Polar Surface Area: 118.64 Å^2
• Rotatable Bonds: 5