4-amino-2-[(E)-2-phenylethenyl]pyrimidine-5-carbonitrile

• ChemBase ID: 724216
• Molecular Formular: C13H10N4
• Molecular Mass: 222.2453
• Monoisotopic Mass: 222.09054634
• SMILES: n1c(c(C#N)cnc1/C=C/c1ccccc1)N
• Canonical SMILES: N#Cc1cnc(nc1N)/C=C/c1ccccc1
• InChI: InChI=1S/C13H10N4/c14-8-11-9-16-12(17-13(11)15)7-6-10-4-2-1-3-5-10/h1-7,9H,(H2,15,16,17)/b7-6+
• InChIKey: NUGBDSFWBOXEIV-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-[(E)-2-phenylethenyl]pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-2-[(E)-2-phenylethenyl]pyrimidine-5-carbonitrile
• Synonyms: 4-amino-2-[(E)-2-phenylvinyl]pyrimidine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.398691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8559752
• LogD (pH = 7.4): 2.8561738
• Log P: 2.8561764
• Molar Refractivity: 68.4984 cm^3
• Polarizability: 24.699343 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.51
• LOG S: -2.37
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 2