2-amino-4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 845054
• Molecular Formular: C20H20N6
• Molecular Mass: 344.413
• Monoisotopic Mass: 344.17494467
• SMILES: c1(c2c(n3nccc3)cc(cc2C)C)c(c(nc2c1CNCC2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c(C)cc(cc1n1cccn1)C)CNCC2
• InChI: InChI=1S/C20H20N6/c1-12-8-13(2)18(17(9-12)26-7-3-5-24-26)19-14(10-21)20(22)25-16-4-6-23-11-15(16)19/h3,5,7-9,23H,4,6,11H2,1-2H3,(H2,22,25)
• InChIKey: YAAHKRUYLGCAHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.47322
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.33974546
• LogD (pH = 7.4): 1.000907
• Log P: 2.7651486
• Molar Refractivity: 104.1967 cm^3
• Polarizability: 40.24087 Å^3
• Polar Surface Area: 92.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.03
• LOG S: -3.56
• Polar Surface Area: 92.55 Å^2
• Rotatable Bonds: 2