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

• ChemBase ID: 792463
• Molecular Formular: C22H19N5O
• Molecular Mass: 369.41916
• Monoisotopic Mass: 369.15896025
• SMILES: c12c(c(c(nc1CCN(C2)Cc1occc1)N)C#N)c1cc2c([nH]cc2)cc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc3c(c1)cc[nH]3)CN(CC2)Cc1ccco1
• InChI: InChI=1S/C22H19N5O/c23-11-17-21(15-3-4-19-14(10-15)5-7-25-19)18-13-27(12-16-2-1-9-28-16)8-6-20(18)26-22(17)24/h1-5,7,9-10,25H,6,8,12-13H2,(H2,24,26)
• InChIKey: NJLBBEGDTQBXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.203787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9816117
• LogD (pH = 7.4): 2.5954256
• Log P: 2.919017
• Molar Refractivity: 109.1373 cm^3
• Polarizability: 43.14466 Å^3
• Polar Surface Area: 94.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.2
• LOG S: -3.88
• Polar Surface Area: 94.87 Å^2
• Rotatable Bonds: 3