7-chloro-4-methyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]quinolin-2-amine

• ChemBase ID: 844758
• Molecular Formular: C16H17ClN4
• Molecular Mass: 300.78598
• Monoisotopic Mass: 300.11417424
• SMILES: c1(cn(nc1)C)C(Nc1nc2c(c(c1)C)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C16H17ClN4/c1-10-6-16(19-11(2)12-8-18-21(3)9-12)20-15-7-13(17)4-5-14(10)15/h4-9,11H,1-3H3,(H,19,20)
• InChIKey: LDRLSZIUIHWRJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-methyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]quinolin-2-amine
• IUPAC Traditional name: 7-chloro-4-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]quinolin-2-amine
• Synonyms: 7-chloro-4-methyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]quinolin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.667704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3850365
• LogD (pH = 7.4): 3.8725045
• Log P: 3.8845103
• Molar Refractivity: 98.2674 cm^3
• Polarizability: 33.54814 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.68
• LOG S: -4.54
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3