4-{1-[2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 527763
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: [nH]1c(nc(cc1=O)CC(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1)N
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)Cc1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C18H20N4O4/c19-18-20-14(8-15(23)21-18)9-16(24)22-7-1-2-13(10-22)11-3-5-12(6-4-11)17(25)26/h3-6,8,13H,1-2,7,9-10H2,(H,25,26)(H3,19,20,21,23)
• InChIKey: OLJCIPGEFBZZQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[2-(2-amino-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidin-3-yl}benzoic acid
• Synonyms: 4-{1-[(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)acetyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8016958
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0309404
• LogD (pH = 7.4): -2.69652
• Log P: -0.22648081
• Molar Refractivity: 95.5834 cm^3
• Polarizability: 35.559296 Å^3
• Polar Surface Area: 125.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.32
• LOG S: -2.93
• Polar Surface Area: 129.38 Å^2
• Rotatable Bonds: 4