2-[6-(morpholin-4-yl)pyrimidin-4-yl]benzonitrile

• ChemBase ID: 458914
• Molecular Formular: C15H14N4O
• Molecular Mass: 266.29786
• Monoisotopic Mass: 266.11676109
• SMILES: c1(cc(c2c(C#N)cccc2)ncn1)N1CCOCC1
• Canonical SMILES: N#Cc1ccccc1c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C15H14N4O/c16-10-12-3-1-2-4-13(12)14-9-15(18-11-17-14)19-5-7-20-8-6-19/h1-4,9,11H,5-8H2
• InChIKey: GPVGYVBNNPOIRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(morpholin-4-yl)pyrimidin-4-yl]benzonitrile
• IUPAC Traditional name: 2-[6-(morpholin-4-yl)pyrimidin-4-yl]benzonitrile
• Synonyms: 2-(6-morpholin-4-ylpyrimidin-4-yl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4207184
• LogD (pH = 7.4): 2.4228806
• Log P: 2.4229083
• Molar Refractivity: 77.0247 cm^3
• Polarizability: 29.79142 Å^3
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.79
• LOG S: -2.94
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 2