2,6-diamino-4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 700092
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: c1(c2c(c(nc3c2CC(N)CC3)N)C#N)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnn(c1)c1ccccc1OC)CC(CC2)N
• InChI: InChI=1S/C20H20N6O/c1-27-18-5-3-2-4-17(18)26-11-12(10-24-26)19-14-8-13(22)6-7-16(14)25-20(23)15(19)9-21/h2-5,10-11,13H,6-8,22H2,1H3,(H2,23,25)
• InChIKey: MLUQIPDQNBYQAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2,6-diamino-4-[1-(2-methoxyphenyl)pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2,6-diamino-4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2326285
• LogD (pH = 7.4): -0.6591508
• Log P: 1.7851436
• Molar Refractivity: 104.9831 cm^3
• Polarizability: 40.98122 Å^3
• Polar Surface Area: 115.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.16
• LOG S: -3.78
• Polar Surface Area: 115.77 Å^2
• Rotatable Bonds: 3