1-(2-aminopyridine-4-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one

• ChemBase ID: 678118
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1(C(=O)CCN(C(=O)c2cc(ncc2)N)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C20H24N4O2/c1-2-17-14-23(20(26)16-8-10-22-18(21)12-16)11-9-19(25)24(17)13-15-6-4-3-5-7-15/h3-8,10,12,17H,2,9,11,13-14H2,1H3,(H2,21,22)
• InChIKey: HWTSRADDVOWNJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminopyridine-4-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(2-aminopyridine-4-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
• Synonyms: 1-(2-aminoisonicotinoyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5457878
• LogD (pH = 7.4): 1.6647807
• Log P: 1.6665485
• Molar Refractivity: 101.7728 cm^3
• Polarizability: 38.208786 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: 1.39
• LOG S: -2.96
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4