2,6-diamino-4-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 671348
• Molecular Formular: C14H13ClN4S
• Molecular Mass: 304.79782
• Monoisotopic Mass: 304.05494512
• SMILES: c1(c2c(c(nc3c2CC(N)CC3)N)C#N)sc(cc1)Cl
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(s1)Cl)CC(CC2)N
• InChI: InChI=1S/C14H13ClN4S/c15-12-4-3-11(20-12)13-8-5-7(17)1-2-10(8)19-14(18)9(13)6-16/h3-4,7H,1-2,5,17H2,(H2,18,19)
• InChIKey: YNVKJHRQXKCVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-4-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2,6-diamino-4-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2,6-diamino-4-(5-chloro-2-thienyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.61327463
• LogD (pH = 7.4): -0.034760606
• Log P: 2.404185
• Molar Refractivity: 81.0128 cm^3
• Polarizability: 31.942888 Å^3
• Polar Surface Area: 88.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.15
• LOG S: -3.37
• Polar Surface Area: 88.72 Å^2
• Rotatable Bonds: 1