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

• ChemBase ID: 620433
• Molecular Formular: C21H22N6
• Molecular Mass: 358.43958
• Monoisotopic Mass: 358.19059473
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C3)CCC)n(ccc1)c1ccncc1
• Canonical SMILES: CCCN1CCc2c(C1)c(c(c(n2)N)C#N)c1cccn1c1ccncc1
• InChI: InChI=1S/C21H22N6/c1-2-10-26-12-7-18-17(14-26)20(16(13-22)21(23)25-18)19-4-3-11-27(19)15-5-8-24-9-6-15/h3-6,8-9,11H,2,7,10,12,14H2,1H3,(H2,23,25)
• InChIKey: KRQUQXAPJJKEJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.39636
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1300573
• LogD (pH = 7.4): 0.9666691
• Log P: 2.578713
• Molar Refractivity: 117.7929 cm^3
• Polarizability: 42.242805 Å^3
• Polar Surface Area: 83.76 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: 3.26
• LOG S: -3.85
• Polar Surface Area: 83.76 Å^2
• Rotatable Bonds: 4