2-[4-(6-aminopyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 751777
• Molecular Formular: C15H17N7O
• Molecular Mass: 311.34178
• Monoisotopic Mass: 311.1494582
• SMILES: N1(c2c(C#N)cccn2)CC(CN(c2cc(ncn2)N)CC1)O
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC(C1)O)c1ncnc(c1)N
• InChI: InChI=1S/C15H17N7O/c16-7-11-2-1-3-18-15(11)22-5-4-21(8-12(23)9-22)14-6-13(17)19-10-20-14/h1-3,6,10,12,23H,4-5,8-9H2,(H2,17,19,20)
• InChIKey: VNNOKTICNPIQQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.482924
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.6587005
• LogD (pH = 7.4): 0.65480196
• Log P: 0.85855454
• Molar Refractivity: 88.8676 cm^3
• Polarizability: 31.615541 Å^3
• Polar Surface Area: 115.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.4
• LOG S: -1.39
• Polar Surface Area: 115.19 Å^2
• Rotatable Bonds: 2