1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-[2-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-6-ol

• ChemBase ID: 360771
• Molecular Formular: C16H23N7O2
• Molecular Mass: 345.39952
• Monoisotopic Mass: 345.19132301
• SMILES: C(=O)(N1CC(CN(Cc2n(cnn2)C)CC1)O)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)N1CCN(CC(C1)O)Cc1nncn1C
• InChI: InChI=1S/C16H23N7O2/c1-17-15-13(4-3-5-18-15)16(25)23-7-6-22(8-12(24)9-23)10-14-20-19-11-21(14)2/h3-5,11-12,24H,6-10H2,1-2H3,(H,17,18)
• InChIKey: XDSJYWSEXXSZLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-[2-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-[2-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-6-ol
• Synonyms: 1-{[2-(methylamino)pyridin-3-yl]carbonyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.495869
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4717221
• LogD (pH = 7.4): -1.0770334
• Log P: -1.07002
• Molar Refractivity: 97.3001 cm^3
• Polarizability: 35.06027 Å^3
• Polar Surface Area: 99.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.3
• LOG S: -2.77
• Polar Surface Area: 99.41 Å^2
• Rotatable Bonds: 4