1-benzyl-4-(5-methylpyrazine-2-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 318134
• Molecular Formular: C24H25N5O3
• Molecular Mass: 431.487
• Monoisotopic Mass: 431.19573969
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(=O)N(CC(C1)OCc1ncccc1)Cc1ccccc1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CC(OCc2ccccn2)CN(C(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C24H25N5O3/c1-18-11-27-22(12-26-18)24(31)29-15-21(32-17-20-9-5-6-10-25-20)14-28(23(30)16-29)13-19-7-3-2-4-8-19/h2-12,21H,13-17H2,1H3
• InChIKey: VOURRJMQZZRBEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(5-methylpyrazine-2-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-benzyl-4-(5-methylpyrazine-2-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-benzyl-4-[(5-methyl-2-pyrazinyl)carbonyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.386505
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6173787
• LogD (pH = 7.4): 0.6254155
• Log P: 0.62551904
• Molar Refractivity: 117.8265 cm^3
• Polarizability: 45.501698 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.93
• LOG S: -3.41
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 6