7-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 636743
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cc2NC(=O)CNc2cc1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H20N6O2/c25-16-12-21-14-4-3-13(11-15(14)22-16)17(26)23-7-2-8-24(10-9-23)18-19-5-1-6-20-18/h1,3-6,11,21H,2,7-10,12H2,(H,22,25)
• InChIKey: XIXQSFUSBZVJKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 7-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 7-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.866971
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.23434779
• LogD (pH = 7.4): 0.23650198
• Log P: 0.23653094
• Molar Refractivity: 101.4518 cm^3
• Polarizability: 35.91461 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.34
• LOG S: -3.37
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 2