N,6,8-trimethyl-N-(oxan-2-ylmethyl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase ID: 755387
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(C(=O)N(CC2OCCCC2)C)c2c(nc(c3c[nH]nc3)c1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)c1cn[nH]c1)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C22H26N4O2/c1-14-8-15(2)21-18(9-14)19(10-20(25-21)16-11-23-24-12-16)22(27)26(3)13-17-6-4-5-7-28-17/h8-12,17H,4-7,13H2,1-3H3,(H,23,24)
• InChIKey: DAMLAKAOACICIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,6,8-trimethyl-N-(oxan-2-ylmethyl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC Traditional name: N,6,8-trimethyl-N-(oxan-2-ylmethyl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• Synonyms: N,6,8-trimethyl-2-(1H-pyrazol-4-yl)-N-(tetrahydro-2H-pyran-2-ylmethyl)quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.49264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6560557
• LogD (pH = 7.4): 3.6561484
• Log P: 3.656153
• Molar Refractivity: 110.2408 cm^3
• Polarizability: 43.949142 Å^3
• Polar Surface Area: 71.11 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 3.56
• LOG S: -5.0
• Polar Surface Area: 71.11 Å^2