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

• ChemBase ID: 434784
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: c12c(c3cn(c(c3)C#N)CC)c(c(nc1CCN(C2)C(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cn(c(c1)C#N)CC)CN(CC2)C(C)C
• InChI: InChI=1S/C19H22N6/c1-4-24-10-13(7-14(24)8-20)18-15(9-21)19(22)23-17-5-6-25(12(2)3)11-16(17)18/h7,10,12H,4-6,11H2,1-3H3,(H2,22,23)
• InChIKey: HTGQFZDIFIGPFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-(propan-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(5-cyano-1-ethylpyrrol-3-yl)-6-isopropyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-isopropyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.471859
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.35736492
• LogD (pH = 7.4): 1.4165276
• Log P: 2.2453837
• Molar Refractivity: 100.2179 cm^3
• Polarizability: 38.27773 Å^3
• Polar Surface Area: 94.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.28
• LOG S: -3.7
• Polar Surface Area: 94.66 Å^2
• Rotatable Bonds: 3