4-benzyl-3-ethyl-1-[2-(methylamino)pyridine-4-carbonyl]-1,4-diazepan-5-one

• ChemBase ID: 783363
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(=O)CCN(C(=O)c2cc(ncc2)NC)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C21H26N4O2/c1-3-18-15-24(21(27)17-9-11-23-19(13-17)22-2)12-10-20(26)25(18)14-16-7-5-4-6-8-16/h4-9,11,13,18H,3,10,12,14-15H2,1-2H3,(H,22,23)
• InChIKey: FLJKRTAWZODFEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-[2-(methylamino)pyridine-4-carbonyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-[2-(methylamino)pyridine-4-carbonyl]-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-[2-(methylamino)isonicotinoyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8796711
• LogD (pH = 7.4): 1.9670081
• Log P: 1.9682527
• Molar Refractivity: 107.2662 cm^3
• Polarizability: 40.04852 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.89
• LOG S: -3.49
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5