1-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 462738
• Molecular Formular: C15H18N4O4
• Molecular Mass: 318.32782
• Monoisotopic Mass: 318.13280508
• SMILES: n12c(nc(cc1=O)CN1CC(C(=O)O)CNCC1)c(ccc2)O
• Canonical SMILES: OC(=O)C1CNCCN(C1)Cc1cc(=O)n2c(n1)c(O)ccc2
• InChI: InChI=1S/C15H18N4O4/c20-12-2-1-4-19-13(21)6-11(17-14(12)19)9-18-5-3-16-7-10(8-18)15(22)23/h1-2,4,6,10,16,20H,3,5,7-9H2,(H,22,23)
• InChIKey: CAJXWGNQAYWEGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-({9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-[(9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4679909
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.7933116
• LogD (pH = 7.4): -3.2101097
• Log P: -3.2125962
• Molar Refractivity: 85.5824 cm^3
• Polarizability: 31.636864 Å^3
• Polar Surface Area: 105.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.06
• LOG S: -2.78
• Polar Surface Area: 107.17 Å^2
• Rotatable Bonds: 3