N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 499046
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)Nc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ncccn1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H23N7O/c1-16-21-10-13-27(16)18-6-4-17(5-7-18)24-20(28)26-12-3-11-25(14-15-26)19-22-8-2-9-23-19/h2,4-10,13H,3,11-12,14-15H2,1H3,(H,24,28)
• InChIKey: HWWARRZGUIBVPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-[4-(2-methylimidazol-1-yl)phenyl]-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• Synonyms: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.797591
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8100996
• LogD (pH = 7.4): 1.6302246
• Log P: 1.7644672
• Molar Refractivity: 119.8045 cm^3
• Polarizability: 40.773956 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -3.62
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3