4-hydroxy-2-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)quinoline-6-carboxamide

• ChemBase ID: 704013
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c12c(nc(cc2O)CN(Cc2cn(nc2)C)CC(C)C)ccc(c1)C(=O)N
• Canonical SMILES: CC(CN(Cc1cc(O)c2c(n1)ccc(c2)C(=O)N)Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H25N5O2/c1-13(2)9-25(11-14-8-22-24(3)10-14)12-16-7-19(26)17-6-15(20(21)27)4-5-18(17)23-16/h4-8,10,13H,9,11-12H2,1-3H3,(H2,21,27)(H,23,26)
• InChIKey: SSGCLPGNFKXUQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)quinoline-6-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-{[(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}quinoline-6-carboxamide
• Synonyms: 4-hydroxy-2-({isobutyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)quinoline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.62616
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49291322
• LogD (pH = 7.4): 1.8998287
• Log P: 2.0974805
• Molar Refractivity: 116.3193 cm^3
• Polarizability: 41.11088 Å^3
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.01
• LOG S: -3.6
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 7