8-chloro-2-({4-[(pyrimidin-2-yl)amino]piperidin-1-yl}methyl)quinolin-4-ol

• ChemBase ID: 393150
• Molecular Formular: C19H20ClN5O
• Molecular Mass: 369.848
• Monoisotopic Mass: 369.13563797
• SMILES: c12nc(cc(c1cccc2Cl)O)CN1CCC(Nc2ncccn2)CC1
• Canonical SMILES: Oc1cc(CN2CCC(CC2)Nc2ncccn2)nc2c1cccc2Cl
• InChI: InChI=1S/C19H20ClN5O/c20-16-4-1-3-15-17(26)11-14(23-18(15)16)12-25-9-5-13(6-10-25)24-19-21-7-2-8-22-19/h1-4,7-8,11,13H,5-6,9-10,12H2,(H,23,26)(H,21,22,24)
• InChIKey: MGRCRTNKOQWOIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-({4-[(pyrimidin-2-yl)amino]piperidin-1-yl}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-chloro-2-{[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl}quinolin-4-ol
• Synonyms: 8-chloro-2-{[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.902643
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.700932
• LogD (pH = 7.4): 2.4617255
• Log P: 2.4921846
• Molar Refractivity: 103.1106 cm^3
• Polarizability: 40.220837 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.82
• LOG S: -3.3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4