N-[2-methyl-5-(methylcarbamoyl)phenyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 409662
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: C(=O)(Nc1cc(C(=O)NC)ccc1C)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N1CCCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C21H27N5O2/c1-16-4-5-18(20(27)22-2)14-19(16)24-21(28)26-11-3-10-25(12-13-26)15-17-6-8-23-9-7-17/h4-9,14H,3,10-13,15H2,1-2H3,(H,22,27)(H,24,28)
• InChIKey: JGDWEWSWRSRLRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-5-(methylcarbamoyl)phenyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-[2-methyl-5-(methylcarbamoyl)phenyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-{2-methyl-5-[(methylamino)carbonyl]phenyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.214559
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6668737
• LogD (pH = 7.4): 0.97203064
• Log P: 1.3263805
• Molar Refractivity: 111.7786 cm^3
• Polarizability: 41.479893 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -1.22
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4