2,6-diamino-4-[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 785236
• Molecular Formular: C21H22N6
• Molecular Mass: 358.43958
• Monoisotopic Mass: 358.19059473
• SMILES: c1(c(n(c(c1)C)c1cnccc1)C)c1c(c(nc2c1CC(N)CC2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc(n(c1C)c1cccnc1)C)CC(CC2)N
• InChI: InChI=1S/C21H22N6/c1-12-8-16(13(2)27(12)15-4-3-7-25-11-15)20-17-9-14(23)5-6-19(17)26-21(24)18(20)10-22/h3-4,7-8,11,14H,5-6,9,23H2,1-2H3,(H2,24,26)
• InChIKey: VUJBPRGTSLCQHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 106.54 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -3.62

JChem

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.214154
• LogD (pH = 7.4): -0.45567936
• Log P: 1.9999652
• Molar Refractivity: 118.0531 cm^3
• Polarizability: 42.01577 Å^3
• Polar Surface Area: 106.54 Å^2