2-({4-[2-(hydroxymethyl)quinazolin-4-yl]piperazin-1-yl}methyl)benzonitrile

• ChemBase ID: 624780
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(nc(nc2c1cccc2)CO)N1CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: OCc1nc2ccccc2c(n1)N1CCN(CC1)Cc1ccccc1C#N
• InChI: InChI=1S/C21H21N5O/c22-13-16-5-1-2-6-17(16)14-25-9-11-26(12-10-25)21-18-7-3-4-8-19(18)23-20(15-27)24-21/h1-8,27H,9-12,14-15H2
• InChIKey: ZPMBXXNZWXUPSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[2-(hydroxymethyl)quinazolin-4-yl]piperazin-1-yl}methyl)benzonitrile
• IUPAC Traditional name: 2-({4-[2-(hydroxymethyl)quinazolin-4-yl]piperazin-1-yl}methyl)benzonitrile
• Synonyms: 2-({4-[2-(hydroxymethyl)quinazolin-4-yl]piperazin-1-yl}methyl)benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.56624
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2645102
• LogD (pH = 7.4): 3.31717
• Log P: 3.375832
• Molar Refractivity: 106.2535 cm^3
• Polarizability: 41.088223 Å^3
• Polar Surface Area: 76.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.97
• LOG S: -2.98
• Polar Surface Area: 76.28 Å^2
• Rotatable Bonds: 4