1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2-methylpiperidine-2-carboxylic acid

• ChemBase ID: 345631
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C(C(=O)O)(C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1(C)C(=O)O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C15H21N3O4/c1-9-11(13(20)17-10(2)16-9)8-12(19)18-7-5-4-6-15(18,3)14(21)22/h4-8H2,1-3H3,(H,21,22)(H,16,17,20)
• InChIKey: VZSRRFFBUDVDHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2-methylpiperidine-2-carboxylic acid
• IUPAC Traditional name: 1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-2-methylpiperidine-2-carboxylic acid
• Synonyms: 1-[(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2-methylpiperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6980479
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9752425
• LogD (pH = 7.4): -3.4860606
• Log P: -0.17365272
• Molar Refractivity: 80.0931 cm^3
• Polarizability: 30.406216 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.55
• LOG S: -1.91
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 3