1-(6-aminopyridine-3-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one

• ChemBase ID: 734621
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1(C(=O)CCN(C(=O)c2cnc(cc2)N)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C20H24N4O2/c1-2-17-14-23(20(26)16-8-9-18(21)22-12-16)11-10-19(25)24(17)13-15-6-4-3-5-7-15/h3-9,12,17H,2,10-11,13-14H2,1H3,(H2,21,22)
• InChIKey: MJOZJNKOBNSCLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-aminopyridine-3-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(6-aminopyridine-3-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
• Synonyms: 1-[(6-aminopyridin-3-yl)carbonyl]-4-benzyl-3-ethyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.481863
• LogD (pH = 7.4): 1.6636094
• Log P: 1.6665485
• Molar Refractivity: 101.7728 cm^3
• Polarizability: 38.20842 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -3.22
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4