2,6-diamino-4-(3-chloro-5-fluoro-4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 668607
• Molecular Formular: C17H16ClFN4O
• Molecular Mass: 346.7865432
• Monoisotopic Mass: 346.09966705
• SMILES: c1(c(c2c(nc1N)CCC(C2)N)c1cc(c(c(c1)Cl)OC)F)C#N
• Canonical SMILES: COc1c(F)cc(cc1Cl)c1c2CC(N)CCc2nc(c1C#N)N
• InChI: InChI=1S/C17H16ClFN4O/c1-24-16-12(18)4-8(5-13(16)19)15-10-6-9(21)2-3-14(10)23-17(22)11(15)7-20/h4-5,9H,2-3,6,21H2,1H3,(H2,22,23)
• InChIKey: ZQCVKPUVCITLRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.57263416
• LogD (pH = 7.4): -0.008760297
• Log P: 2.4460716
• Molar Refractivity: 91.6426 cm^3
• Polarizability: 35.434032 Å^3
• Polar Surface Area: 97.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.57
• LOG S: -3.18
• Polar Surface Area: 97.95 Å^2
• Rotatable Bonds: 2