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

• ChemBase ID: 764006
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: c12c(nc(cc1O)CNCCCN1CCCC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNCCCN1CCCC1
• InChI: InChI=1S/C18H25N3O/c1-14-5-6-17-16(11-14)18(22)12-15(20-17)13-19-7-4-10-21-8-2-3-9-21/h5-6,11-12,19H,2-4,7-10,13H2,1H3,(H,20,22)
• InChIKey: NBWGMPNZRQQDMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-({[3-(pyrrolidin-1-yl)propyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 6-methyl-2-({[3-(pyrrolidin-1-yl)propyl]amino}methyl)quinolin-4-ol
• Synonyms: 6-methyl-2-{[(3-pyrrolidin-1-ylpropyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.538589
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.146195
• LogD (pH = 7.4): -0.10669152
• Log P: 1.9736446
• Molar Refractivity: 90.1527 cm^3
• Polarizability: 36.42141 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.28
• LOG S: -3.18
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 6