N-(2,3-dimethylquinoxalin-6-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 442632
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)Nc1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(N1CCCN(CC1)c1ncccn1)Nc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C20H23N7O/c1-14-15(2)24-18-13-16(5-6-17(18)23-14)25-20(28)27-10-4-9-26(11-12-27)19-21-7-3-8-22-19/h3,5-8,13H,4,9-12H2,1-2H3,(H,25,28)
• InChIKey: PVTBRGIMHSPVOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethylquinoxalin-6-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(2,3-dimethylquinoxalin-6-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• Synonyms: N-(2,3-dimethylquinoxalin-6-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.117958
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4643999
• LogD (pH = 7.4): 1.4667796
• Log P: 1.4668108
• Molar Refractivity: 107.9908 cm^3
• Polarizability: 41.175663 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.89
• LOG S: -4.42
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 2