2,6-diamino-4-(3-cyclohexyl-1H-pyrazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 513811
• Molecular Formular: C19H24N6
• Molecular Mass: 336.43406
• Monoisotopic Mass: 336.2062448
• SMILES: c1(c2c(c(nc3c2CC(N)CC3)N)C#N)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c[nH]nc1C1CCCCC1)CC(CC2)N
• InChI: InChI=1S/C19H24N6/c20-9-14-17(13-8-12(21)6-7-16(13)24-19(14)22)15-10-23-25-18(15)11-4-2-1-3-5-11/h10-12H,1-8,21H2,(H2,22,24)(H,23,25)
• InChIKey: CPEFUHZVDFGBCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-4-(3-cyclohexyl-1H-pyrazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2,6-diamino-4-(3-cyclohexyl-1H-pyrazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2,6-diamino-4-(3-cyclohexyl-1H-pyrazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.695786
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.61203754
• LogD (pH = 7.4): -0.037615243
• Log P: 2.4060528
• Molar Refractivity: 99.6393 cm^3
• Polarizability: 38.42204 Å^3
• Polar Surface Area: 117.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.52
• LOG S: -3.92
• Polar Surface Area: 117.4 Å^2
• Rotatable Bonds: 2