5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 664279
• Molecular Formular: C16H17N7O
• Molecular Mass: 323.35248
• Monoisotopic Mass: 323.1494582
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCN(c3ncccn3)CCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H17N7O/c24-15(12-3-4-13-14(11-12)20-21-19-13)22-7-2-8-23(10-9-22)16-17-5-1-6-18-16/h1,3-6,11H,2,7-10H2,(H,19,20,21)
• InChIKey: IHARWYWRAWTICX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.206672
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.149734
• LogD (pH = 7.4): 1.0913904
• Log P: 1.1527498
• Molar Refractivity: 90.9542 cm^3
• Polarizability: 34.03485 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.02
• LOG S: -2.43
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 2