1-[4-(6-aminopyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 727876
• Molecular Formular: C11H17N5O2
• Molecular Mass: 251.28498
• Monoisotopic Mass: 251.13822481
• SMILES: N1(c2cc(ncn2)N)CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc(c1)N)C(=O)C
• InChI: InChI=1S/C11H17N5O2/c1-8(17)15-2-3-16(6-9(18)5-15)11-4-10(12)13-7-14-11/h4,7,9,18H,2-3,5-6H2,1H3,(H2,12,13,14)
• InChIKey: USXXTRWIFHBKAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(6-aminopyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(6-aminopyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-acetyl-4-(6-amino-4-pyrimidinyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.480669
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5549512
• LogD (pH = 7.4): -1.2422918
• Log P: -1.0385526
• Molar Refractivity: 68.7621 cm^3
• Polarizability: 24.873564 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.55
• LOG S: -1.02
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 1