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

• ChemBase ID: 376868
• Molecular Formular: C19H19N5
• Molecular Mass: 317.38766
• Monoisotopic Mass: 317.16404563
• SMILES: c1(c(c(nc2c1CNCC2)N)C#N)c1c2ccn(c2ccc1)CC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc3c1ccn3CC)CNCC2
• InChI: InChI=1S/C19H19N5/c1-2-24-9-7-12-13(4-3-5-17(12)24)18-14(10-20)19(21)23-16-6-8-22-11-15(16)18/h3-5,7,9,22H,2,6,8,11H2,1H3,(H2,21,23)
• InChIKey: WLVYJZANTJELTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.494242
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7729321
• LogD (pH = 7.4): 0.5680464
• Log P: 2.3317332
• Molar Refractivity: 96.4844 cm^3
• Polarizability: 38.49318 Å^3
• Polar Surface Area: 79.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.87
• LOG S: -3.22
• Polar Surface Area: 79.66 Å^2
• Rotatable Bonds: 2