2,6-diamino-4-(1-methyl-1H-indol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 490370
• Molecular Formular: C19H19N5
• Molecular Mass: 317.38766
• Monoisotopic Mass: 317.16404563
• SMILES: c1(c2c(c(nc3c2CC(N)CC3)N)C#N)n(c2c(c1)cccc2)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc3c(n1C)cccc3)CC(CC2)N
• InChI: InChI=1S/C19H19N5/c1-24-16-5-3-2-4-11(16)8-17(24)18-13-9-12(21)6-7-15(13)23-19(22)14(18)10-20/h2-5,8,12H,6-7,9,21H2,1H3,(H2,22,23)
• InChIKey: QLRCKZLKYRSNMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.91923624
• LogD (pH = 7.4): -0.35084262
• Log P: 2.0994356
• Molar Refractivity: 96.0189 cm^3
• Polarizability: 38.40587 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.18
• LOG S: -3.49
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 1