1-(furan-2-carbonyl)-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-6-ol

• ChemBase ID: 750506
• Molecular Formular: C14H16N4O4
• Molecular Mass: 304.30124
• Monoisotopic Mass: 304.11715501
• SMILES: N1(C(=O)c2occc2)CC(CN(c2cc(ncn2)O)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1ccco1)c1ncnc(c1)O
• InChI: InChI=1S/C14H16N4O4/c19-10-7-17(12-6-13(20)16-9-15-12)3-4-18(8-10)14(21)11-2-1-5-22-11/h1-2,5-6,9-10,19H,3-4,7-8H2,(H,15,16,20)
• InChIKey: XYFRAXNZIHOVSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(furan-2-carbonyl)-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-6-ol
• Synonyms: 1-(2-furoyl)-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.079335
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.40063706
• LogD (pH = 7.4): 0.40121266
• Log P: 0.4012291
• Molar Refractivity: 79.104 cm^3
• Polarizability: 28.821026 Å^3
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.78
• LOG S: -1.21
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 2