3-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile

• ChemBase ID: 712928
• Molecular Formular: C15H16N6O
• Molecular Mass: 296.32714
• Monoisotopic Mass: 296.13855916
• SMILES: N1(c2c(C#N)nccn2)CC(CN(c2ccncc2)CC1)O
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC(C1)O)c1ccncc1
• InChI: InChI=1S/C15H16N6O/c16-9-14-15(19-6-5-18-14)21-8-7-20(10-13(22)11-21)12-1-3-17-4-2-12/h1-6,13,22H,7-8,10-11H2
• InChIKey: UMSLWBJGNZLKRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
• Synonyms: 3-(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)pyrazine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.485495
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.6102837
• LogD (pH = 7.4): -0.45868552
• Log P: 0.37258127
• Molar Refractivity: 82.1901 cm^3
• Polarizability: 30.469055 Å^3
• Polar Surface Area: 89.17 Å^2
• Rotatable Bonds: 2

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.05
• LOG S: -1.67
• Polar Surface Area: 89.17 Å^2
• Rotatable Bonds: 2