6-{6-hydroxy-4-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-1-yl}pyrazine-2-carboxamide

• ChemBase ID: 678630
• Molecular Formular: C14H18N8O3
• Molecular Mass: 346.34452
• Monoisotopic Mass: 346.15018648
• SMILES: n1c(C(=O)N)cncc1N1CC(CN(C(=O)Cn2ncnc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1cncc(n1)C(=O)N)C(=O)Cn1ncnc1
• InChI: InChI=1S/C14H18N8O3/c15-14(25)11-3-16-4-12(19-11)20-1-2-21(6-10(23)5-20)13(24)7-22-9-17-8-18-22/h3-4,8-10,23H,1-2,5-7H2,(H2,15,25)
• InChIKey: DTTYTJDZRNPTBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{6-hydroxy-4-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-1-yl}pyrazine-2-carboxamide
• IUPAC Traditional name: 6-{6-hydroxy-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-1-yl}pyrazine-2-carboxamide
• Synonyms: 6-[6-hydroxy-4-(1H-1,2,4-triazol-1-ylacetyl)-1,4-diazepan-1-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1719
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.6637182
• LogD (pH = 7.4): -2.6635149
• Log P: -2.6635127
• Molar Refractivity: 99.0529 cm^3
• Polarizability: 32.232777 Å^3
• Polar Surface Area: 143.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -2.31
• LOG S: -1.06
• Polar Surface Area: 143.36 Å^2
• Rotatable Bonds: 4