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

• ChemBase ID: 340393
• Molecular Formular: C17H17FN4O
• Molecular Mass: 312.3414832
• Monoisotopic Mass: 312.1386394
• SMILES: c1(c(c2c(nc1N)CCC(C2)N)c1cc(c(cc1)F)OC)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)OC)F)CC(CC2)N
• InChI: InChI=1S/C17H17FN4O/c1-23-15-6-9(2-4-13(15)18)16-11-7-10(20)3-5-14(11)22-17(21)12(16)8-19/h2,4,6,10H,3,5,7,20H2,1H3,(H2,21,22)
• InChIKey: BNUJSBMGDXDSGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1767617
• LogD (pH = 7.4): -0.61339414
• Log P: 1.8420271
• Molar Refractivity: 86.8378 cm^3
• Polarizability: 33.524265 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: 2.35
• LOG S: -2.74
• Polar Surface Area: 97.95 Å^2
• Rotatable Bonds: 2