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

• ChemBase ID: 832472
• Molecular Formular: C20H20N6
• Molecular Mass: 344.413
• Monoisotopic Mass: 344.17494467
• SMILES: c1(c(c(nc2c1CC(N)CC2)N)C#N)c1c(n2nccc2)ccc(c1)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc(C)ccc1n1cccn1)CC(CC2)N
• InChI: InChI=1S/C20H20N6/c1-12-3-6-18(26-8-2-7-24-26)15(9-12)19-14-10-13(22)4-5-17(14)25-20(23)16(19)11-21/h2-3,6-9,13H,4-5,10,22H2,1H3,(H2,23,25)
• InChIKey: QENGSODPIRWKBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5621941
• LogD (pH = 7.4): 0.0044816094
• Log P: 2.4562364
• Molar Refractivity: 103.5611 cm^3
• Polarizability: 40.242805 Å^3
• Polar Surface Area: 106.54 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: 3.26
• LOG S: -3.75
• Polar Surface Area: 106.54 Å^2
• Rotatable Bonds: 2