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

• ChemBase ID: 511575
• Molecular Formular: C17H16N6S
• Molecular Mass: 336.41414
• Monoisotopic Mass: 336.11571554
• SMILES: c1(c2c(c(nc3c2CC(N)CC3)N)C#N)n(c2nccs2)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccn1c1nccs1)CC(CC2)N
• InChI: InChI=1S/C17H16N6S/c18-9-12-15(11-8-10(19)3-4-13(11)22-16(12)20)14-2-1-6-23(14)17-21-5-7-24-17/h1-2,5-7,10H,3-4,8,19H2,(H2,20,22)
• InChIKey: ZHALCWYPGJDSAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.93732285
• LogD (pH = 7.4): -0.36696884
• Log P: 2.081559
• Molar Refractivity: 104.4698 cm^3
• Polarizability: 36.438683 Å^3
• Polar Surface Area: 106.54 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: 2.97
• LOG S: -3.45
• Polar Surface Area: 106.54 Å^2
• Rotatable Bonds: 2