1-(2-aminopyridine-4-carbonyl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 373603
• Molecular Formular: C21H25FN4O2
• Molecular Mass: 384.4472032
• Monoisotopic Mass: 384.19615428
• SMILES: N1(C(CN(C(=O)c2cc(ncc2)N)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1ccnc(c1)N)C
• InChI: InChI=1S/C21H25FN4O2/c1-14(2)18-13-25(21(28)16-7-9-24-19(23)11-16)10-8-20(27)26(18)12-15-3-5-17(22)6-4-15/h3-7,9,11,14,18H,8,10,12-13H2,1-2H3,(H2,23,24)
• InChIKey: XQYOLGYRRKFIIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminopyridine-4-carbonyl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(2-aminopyridine-4-carbonyl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• Synonyms: 1-(2-aminoisonicotinoyl)-4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0534668
• LogD (pH = 7.4): 2.1724555
• Log P: 2.1742234
• Molar Refractivity: 106.4608 cm^3
• Polarizability: 39.73274 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: 1.79
• LOG S: -3.53
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4