1-[(2-aminopyridin-3-yl)methyl]-4-(oxane-4-carbonyl)-1,4-diazepan-6-ol

• ChemBase ID: 702090
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: N1(C(=O)C2CCOCC2)CC(CN(Cc2c(nccc2)N)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C1CCOCC1)Cc1cccnc1N
• InChI: InChI=1S/C17H26N4O3/c18-16-14(2-1-5-19-16)10-20-6-7-21(12-15(22)11-20)17(23)13-3-8-24-9-4-13/h1-2,5,13,15,22H,3-4,6-12H2,(H2,18,19)
• InChIKey: AWFNMVVYLAZCDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminopyridin-3-yl)methyl]-4-(oxane-4-carbonyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[(2-aminopyridin-3-yl)methyl]-4-(oxane-4-carbonyl)-1,4-diazepan-6-ol
• Synonyms: 1-[(2-aminopyridin-3-yl)methyl]-4-(tetrahydro-2H-pyran-4-ylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.49664
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0937977
• LogD (pH = 7.4): -0.7849335
• Log P: -0.6728135
• Molar Refractivity: 92.4922 cm^3
• Polarizability: 35.279133 Å^3
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.87
• LOG S: -2.21
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 3