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

• ChemBase ID: 688850
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C3)C(=O)C)n(ccc1)c1ccncc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccn1c1ccncc1)CN(CC2)C(=O)C
• InChI: InChI=1S/C20H18N6O/c1-13(27)25-10-6-17-16(12-25)19(15(11-21)20(22)24-17)18-3-2-9-26(18)14-4-7-23-8-5-14/h2-5,7-9H,6,10,12H2,1H3,(H2,22,24)
• InChIKey: HEXDMKONGLQAEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.131897
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.052734595
• LogD (pH = 7.4): 0.27362844
• Log P: 0.92627686
• Molar Refractivity: 112.7915 cm^3
• Polarizability: 40.114964 Å^3
• Polar Surface Area: 100.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.57
• Polar Surface Area: 100.83 Å^2
• Rotatable Bonds: 2