4-amino-2-(4-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidine-5-carbonitrile

• ChemBase ID: 491602
• Molecular Formular: C19H20N8
• Molecular Mass: 360.4157
• Monoisotopic Mass: 360.18109268
• SMILES: n1c(N2CCN(Cc3ccc(n4cncc4)cc3)CC2)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCN(CC1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H20N8/c20-11-16-12-23-19(24-18(16)21)26-9-7-25(8-10-26)13-15-1-3-17(4-2-15)27-6-5-22-14-27/h1-6,12,14H,7-10,13H2,(H2,21,23,24)
• InChIKey: AOFHJDPBWYPUQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(4-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-2-(4-{[4-(imidazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidine-5-carbonitrile
• Synonyms: 4-amino-2-{4-[4-(1H-imidazol-1-yl)benzyl]piperazin-1-yl}pyrimidine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.592726
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.61989874
• LogD (pH = 7.4): 1.423391
• Log P: 1.7929503
• Molar Refractivity: 116.4435 cm^3
• Polarizability: 39.32987 Å^3
• Polar Surface Area: 99.89 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: 0.86
• LOG S: -1.82
• Polar Surface Area: 99.89 Å^2
• Rotatable Bonds: 4