2-amino-4-[1-(2-methylpropyl)-1H-indol-3-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 599541
• Molecular Formular: C21H23N5
• Molecular Mass: 345.44082
• Monoisotopic Mass: 345.19534576
• SMILES: c1(c2c(c(nc3c2CNCC3)N)C#N)cn(c2c1cccc2)CC(C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cn(c3c1cccc3)CC(C)C)CNCC2
• InChI: InChI=1S/C21H23N5/c1-13(2)11-26-12-17(14-5-3-4-6-19(14)26)20-15(9-22)21(23)25-18-7-8-24-10-16(18)20/h3-6,12-13,24H,7-8,10-11H2,1-2H3,(H2,23,25)
• InChIKey: OKQHFXMLJKUFMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[1-(2-methylpropyl)-1H-indol-3-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[1-(2-methylpropyl)indol-3-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-(1-isobutyl-1H-indol-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.454546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.116949454
• LogD (pH = 7.4): 1.4637444
• Log P: 3.2192285
• Molar Refractivity: 105.48 cm^3
• Polarizability: 42.188457 Å^3
• Polar Surface Area: 79.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.75
• LOG S: -4.18
• Polar Surface Area: 79.66 Å^2
• Rotatable Bonds: 3