1-ethyl-4-({methyl[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase ID: 757103
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(Cc1cn(c(c1)C#N)CC)C
• Canonical SMILES: N#Cc1cc(cn1CC)CN(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C18H19N5O/c1-3-23-11-13(8-14(23)9-19)10-22(2)12-17-20-16-7-5-4-6-15(16)18(24)21-17/h4-8,11H,3,10,12H2,1-2H3,(H,20,21,24)
• InChIKey: KWGZZYANYCFXST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-({methyl[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-ethyl-4-({methyl[(4-oxo-3H-quinazolin-2-yl)methyl]amino}methyl)pyrrole-2-carbonitrile
• Synonyms: 1-ethyl-4-({methyl[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]amino}methyl)-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.657605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2233375
• LogD (pH = 7.4): 1.807336
• Log P: 1.8258775
• Molar Refractivity: 95.4347 cm^3
• Polarizability: 34.765476 Å^3
• Polar Surface Area: 73.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.4
• Polar Surface Area: 77.71 Å^2
• Rotatable Bonds: 5