2-amino-4-[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 473256
• Molecular Formular: C18H16N6
• Molecular Mass: 316.35984
• Monoisotopic Mass: 316.14364454
• SMILES: c1(c2c(c(nc3c2CCCC3)N)C#N)n(c2ncccn2)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccn1c1ncccn1)CCCC2
• InChI: InChI=1S/C18H16N6/c19-11-13-16(12-5-1-2-6-14(12)23-17(13)20)15-7-3-10-24(15)18-21-8-4-9-22-18/h3-4,7-10H,1-2,5-6H2,(H2,20,23)
• InChIKey: WUPFJLUHRJNBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.957421
• LogD (pH = 7.4): 2.9870014
• Log P: 2.9873922
• Molar Refractivity: 103.0714 cm^3
• Polarizability: 35.362133 Å^3
• Polar Surface Area: 93.41 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: 3.73
• LOG S: -4.96
• Polar Surface Area: 93.41 Å^2
• Rotatable Bonds: 2