1-[6-hydroxy-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase ID: 456637
• Molecular Formular: C15H23N5O4
• Molecular Mass: 337.37422
• Monoisotopic Mass: 337.17500424
• SMILES: N1(c2cc(ncn2)O)CC(CN(C(=O)CCN2OCCC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc(c1)O)C(=O)CCN1CCCO1
• InChI: InChI=1S/C15H23N5O4/c21-12-9-18(13-8-14(22)17-11-16-13)5-6-19(10-12)15(23)2-4-20-3-1-7-24-20/h8,11-12,21H,1-7,9-10H2,(H,16,17,22)
• InChIKey: HJHZQSPGHUYSPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-hydroxy-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[6-hydroxy-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• Synonyms: 1-(6-hydroxypyrimidin-4-yl)-4-(3-isoxazolidin-2-ylpropanoyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.8839387
• LogD (pH = 7.4): -0.88319945
• Log P: -0.8831809
• Molar Refractivity: 88.0196 cm^3
• Polarizability: 33.237587 Å^3
• Polar Surface Area: 102.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.079339

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -2.99
• LOG S: -0.42
• Polar Surface Area: 102.26 Å^2
• Rotatable Bonds: 4