2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(quinolin-3-ylmethyl)acetamide

• ChemBase ID: 835588
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1cc2c(nc1)cccc2)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C17H19N5O/c1-10-15(11(2)22-21-10)16(18)17(23)20-9-12-7-13-5-3-4-6-14(13)19-8-12/h3-8,16H,9,18H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: GDLPLLHMRXOYRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(quinolin-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(quinolin-3-ylmethyl)acetamide
• Synonyms: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(quinolin-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.66783
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1570091
• LogD (pH = 7.4): 0.42988503
• Log P: 0.72293055
• Molar Refractivity: 89.0427 cm^3
• Polarizability: 35.12763 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.72
• LOG S: -2.07
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4