3-[6-hydroxy-4-(1H-imidazole-5-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile

• ChemBase ID: 483657
• Molecular Formular: C14H15N7O2
• Molecular Mass: 313.3146
• Monoisotopic Mass: 313.12872276
• SMILES: N1(C(=O)c2[nH]cnc2)CC(CN(c2c(C#N)nccn2)CC1)O
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC(C1)O)C(=O)c1[nH]cnc1
• InChI: InChI=1S/C14H15N7O2/c15-5-11-13(18-2-1-17-11)20-3-4-21(8-10(22)7-20)14(23)12-6-16-9-19-12/h1-2,6,9-10,22H,3-4,7-8H2,(H,16,19)
• InChIKey: XROWKEITXSLRCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-hydroxy-4-(1H-imidazole-5-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-[6-hydroxy-4-(3H-imidazole-4-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
• Synonyms: 3-[6-hydroxy-4-(1H-imidazol-5-ylcarbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -1.5615346
• LogD (pH = 7.4): -1.424233
• Log P: -1.4182667
• Molar Refractivity: 81.6225 cm^3
• Polarizability: 29.981308 Å^3
• Polar Surface Area: 122.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.443839
• H Acceptors: 7

供应商提供(Chembridge)

• H Donor: 2
• Log P: -1.79
• LOG S: -1.53
• Polar Surface Area: 122.03 Å^2
• Rotatable Bonds: 2
• H Acceptors: 6