6,8-dimethyl-N-(1-methylpiperidin-3-yl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase ID: 394248
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1c2c(c(C(=O)NC3CN(CCC3)C)cc1c1c[nH]nc1)cc(cc2C)C
• Canonical SMILES: CN1CCCC(C1)NC(=O)c1cc(nc2c1cc(C)cc2C)c1cn[nH]c1
• InChI: InChI=1S/C21H25N5O/c1-13-7-14(2)20-17(8-13)18(9-19(25-20)15-10-22-23-11-15)21(27)24-16-5-4-6-26(3)12-16/h7-11,16H,4-6,12H2,1-3H3,(H,22,23)(H,24,27)
• InChIKey: WFBVEXPEJANQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-N-(1-methylpiperidin-3-yl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC Traditional name: 6,8-dimethyl-N-(1-methylpiperidin-3-yl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• Synonyms: 6,8-dimethyl-N-(1-methylpiperidin-3-yl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.493085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5479197
• LogD (pH = 7.4): 2.31609
• Log P: 3.0535283
• Molar Refractivity: 107.7187 cm^3
• Polarizability: 42.963497 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.87
• LOG S: -5.15
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3