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

• ChemBase ID: 651881
• Molecular Formular: C20H16N6
• Molecular Mass: 340.38124
• Monoisotopic Mass: 340.14364454
• SMILES: c1(c2c(c(nc3c2CNCC3)N)C#N)n(c2ccc(C#N)cc2)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccn1c1ccc(cc1)C#N)CNCC2
• InChI: InChI=1S/C20H16N6/c21-10-13-3-5-14(6-4-13)26-9-1-2-18(26)19-15(11-22)20(23)25-17-7-8-24-12-16(17)19/h1-6,9,24H,7-8,12H2,(H2,23,25)
• InChIKey: SWYYMKAMBGUKOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.397179
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.71161026
• LogD (pH = 7.4): 0.6368394
• Log P: 2.390103
• Molar Refractivity: 111.1041 cm^3
• Polarizability: 39.440746 Å^3
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.47
• LOG S: -3.05
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 2