6-methyl-2-({[1-(pyridin-3-yl)propan-2-yl]amino}methyl)quinolin-4-ol

• ChemBase ID: 828468
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: c12c(nc(cc1O)CNC(Cc1cnccc1)C)ccc(c2)C
• Canonical SMILES: CC(Cc1cccnc1)NCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H21N3O/c1-13-5-6-18-17(8-13)19(23)10-16(22-18)12-21-14(2)9-15-4-3-7-20-11-15/h3-8,10-11,14,21H,9,12H2,1-2H3,(H,22,23)
• InChIKey: XRYBKBKWVDVHGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-({[1-(pyridin-3-yl)propan-2-yl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 6-methyl-2-({[1-(pyridin-3-yl)propan-2-yl]amino}methyl)quinolin-4-ol
• Synonyms: 6-methyl-2-{[(1-methyl-2-pyridin-3-ylethyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.369563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4877198
• LogD (pH = 7.4): 2.1909647
• Log P: 3.192614
• Molar Refractivity: 91.3567 cm^3
• Polarizability: 36.876247 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.12
• LOG S: -1.8
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5