8-chloro-2-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}quinolin-4-ol

• ChemBase ID: 470135
• Molecular Formular: C17H18ClN5O
• Molecular Mass: 343.81072
• Monoisotopic Mass: 343.1199879
• SMILES: c12nc(cc(c1cccc2Cl)O)CN(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(Cc1cc(O)c2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C17H18ClN5O/c1-19-17-20-7-11(8-21-17)9-23(2)10-12-6-15(24)13-4-3-5-14(18)16(13)22-12/h3-8H,9-10H2,1-2H3,(H,22,24)(H,19,20,21)
• InChIKey: OMXPNKVSAFEERD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}quinolin-4-ol
• IUPAC Traditional name: 8-chloro-2-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}quinolin-4-ol
• Synonyms: 8-chloro-2-[(methyl{[2-(methylamino)pyrimidin-5-yl]methyl}amino)methyl]quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.902424
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6545596
• LogD (pH = 7.4): 2.379089
• Log P: 2.4067755
• Molar Refractivity: 96.2022 cm^3
• Polarizability: 37.262154 Å^3
• Polar Surface Area: 74.17 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 2.42
• LOG S: -2.77
• Polar Surface Area: 74.17 Å^2