1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[2-(methylamino)pyridine-4-carbonyl]-1,4-diazepan-6-ol

• ChemBase ID: 691426
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC(CN(Cc2c(nc[nH]2)C)CC1)O
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCN(CC(C1)O)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H24N6O2/c1-12-15(21-11-20-12)10-22-5-6-23(9-14(24)8-22)17(25)13-3-4-19-16(7-13)18-2/h3-4,7,11,14,24H,5-6,8-10H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: OFZQASUJDBSRFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[2-(methylamino)pyridine-4-carbonyl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-[2-(methylamino)pyridine-4-carbonyl]-1,4-diazepan-6-ol
• Synonyms: 1-[2-(methylamino)isonicotinoyl]-4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.921193
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.4153712
• LogD (pH = 7.4): -1.1117939
• Log P: -1.0050395
• Molar Refractivity: 97.3292 cm^3
• Polarizability: 35.912033 Å^3
• Polar Surface Area: 97.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.2
• LOG S: -2.0
• Polar Surface Area: 97.38 Å^2
• Rotatable Bonds: 4