3-{4-oxo-3H,4H-pyrido[4,3-d]pyrimidin-3-yl}azepan-2-one

• ChemBase ID: 571465
• Molecular Formular: C13H14N4O2
• Molecular Mass: 258.27586
• Monoisotopic Mass: 258.11167571
• SMILES: n1(c(=O)c2c(nc1)ccnc2)C1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCCC1n1cnc2c(c1=O)cncc2
• InChI: InChI=1S/C13H14N4O2/c18-12-11(3-1-2-5-15-12)17-8-16-10-4-6-14-7-9(10)13(17)19/h4,6-8,11H,1-3,5H2,(H,15,18)
• InChIKey: JDGIJOULIXLKPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-oxo-3H,4H-pyrido[4,3-d]pyrimidin-3-yl}azepan-2-one
• IUPAC Traditional name: 3-{4-oxopyrido[4,3-d]pyrimidin-3-yl}azepan-2-one
• Synonyms: 3-(2-oxoazepan-3-yl)pyrido[4,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.327075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3129475
• LogD (pH = 7.4): -0.31222507
• Log P: -0.3122154
• Molar Refractivity: 70.33 cm^3
• Polarizability: 25.665802 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.16
• LOG S: -2.26
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 1