4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-N-{[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzamide

• ChemBase ID: 621702
• Molecular Formular: C19H21N7O2
• Molecular Mass: 379.41574
• Monoisotopic Mass: 379.17567295
• SMILES: n12c(NC(=O)c3ccc(CN4CCC(=O)NCC4C)cc3)ccnc1ncn2
• Canonical SMILES: O=C1CCN(C(CN1)C)Cc1ccc(cc1)C(=O)Nc1ccnc2n1ncn2
• InChI: InChI=1S/C19H21N7O2/c1-13-10-21-17(27)7-9-25(13)11-14-2-4-15(5-3-14)18(28)24-16-6-8-20-19-22-12-23-26(16)19/h2-6,8,12-13H,7,9-11H2,1H3,(H,21,27)(H,24,28)
• InChIKey: PSDKPHPNMJUIMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-N-{[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzamide
• IUPAC Traditional name: 4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-N-{[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzamide
• Synonyms: 4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-N-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylbenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 2
• Log P: 1.15
• LOG S: -2.95
• Polar Surface Area: 104.52 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.977625
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0349913
• LogD (pH = 7.4): -0.26535374
• Log P: 0.71190476
• Molar Refractivity: 116.8871 cm^3
• Polarizability: 39.05238 Å^3
• Polar Surface Area: 104.52 Å^2
• Rotatable Bonds: 4