1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 762738
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: C1(C(=O)O)(CN(Cc2nc(nc(c2)O)C)CCC1)CC=C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)Cc1cc(O)nc(n1)C)C(=O)O)C
• InChI: InChI=1S/C17H25N3O3/c1-12(2)5-7-17(16(22)23)6-4-8-20(11-17)10-14-9-15(21)19-13(3)18-14/h5,9H,4,6-8,10-11H2,1-3H3,(H,22,23)(H,18,19,21)
• InChIKey: UJBIHBFRIJHWQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 1-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1390707
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.09613898
• LogD (pH = 7.4): -0.062017944
• Log P: 0.09469795
• Molar Refractivity: 89.5921 cm^3
• Polarizability: 34.086704 Å^3
• Polar Surface Area: 86.55 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: 1.13
• LOG S: -4.56
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 5