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

• ChemBase ID: 445589
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: c1(c2c(c(nc3c2CC(N)CC3)N)C#N)c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c[nH]nc1c1ccc(cc1)OC)CC(CC2)N
• InChI: InChI=1S/C20H20N6O/c1-27-13-5-2-11(3-6-13)19-16(10-24-26-19)18-14-8-12(22)4-7-17(14)25-20(23)15(18)9-21/h2-3,5-6,10,12H,4,7-8,22H2,1H3,(H2,23,25)(H,24,26)
• InChIKey: QXSJFRREDSIBHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.548776
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.9811127
• LogD (pH = 7.4): -0.4052897
• Log P: 2.0365849
• Molar Refractivity: 105.073 cm^3
• Polarizability: 41.670982 Å^3
• Polar Surface Area: 126.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.27
• LOG S: -3.02
• Polar Surface Area: 126.63 Å^2
• Rotatable Bonds: 3