4-amino-2-{4-[(8-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile

• ChemBase ID: 460995
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: n1c(N2CCN(Cc3nc4c(O)cccc4cc3)CC2)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCN(CC1)Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C19H19N7O/c20-10-14-11-22-19(24-18(14)21)26-8-6-25(7-9-26)12-15-5-4-13-2-1-3-16(27)17(13)23-15/h1-5,11,27H,6-9,12H2,(H2,21,22,24)
• InChIKey: KOJYXPGTILMEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-{4-[(8-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-2-{4-[(8-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• Synonyms: 4-amino-2-{4-[(8-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.315484
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.1906126
• LogD (pH = 7.4): 1.9337316
• Log P: 1.965347
• Molar Refractivity: 103.8751 cm^3
• Polarizability: 39.466934 Å^3
• Polar Surface Area: 115.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.06
• LOG S: -1.42
• Polar Surface Area: 115.19 Å^2
• Rotatable Bonds: 3