2-amino-1-{4-[(2-aminopyridin-3-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-2-methylpropan-1-one

• ChemBase ID: 453864
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: N1(C(=O)C(N)(C)C)CC(CN(Cc2c(nccc2)N)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C(N)(C)C)Cc1cccnc1N
• InChI: InChI=1S/C15H25N5O2/c1-15(2,17)14(22)20-7-6-19(9-12(21)10-20)8-11-4-3-5-18-13(11)16/h3-5,12,21H,6-10,17H2,1-2H3,(H2,16,18)
• InChIKey: VMMMSEHQMWFLIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-{4-[(2-aminopyridin-3-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-2-methylpropan-1-one
• IUPAC Traditional name: 2-amino-1-{4-[(2-aminopyridin-3-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-2-methylpropan-1-one
• Synonyms: 1-[(2-aminopyridin-3-yl)methyl]-4-(2-methylalanyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 3
• Log P: -1.08
• LOG S: -1.83
• Polar Surface Area: 108.71 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -5.14578
• LogD (pH = 7.4): -2.3651037
• Log P: -1.016419
• Molar Refractivity: 86.3084 cm^3
• Polarizability: 33.14364 Å^3
• Polar Surface Area: 108.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.496558
• H Acceptors: 6
• H Donor: 3