4,6-dimethyl-2-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridine-3-carbonitrile

• ChemBase ID: 545517
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(c(c(cc(n1)C)C)C#N)Oc1c(CN2CCN(CC2)C)cccc1
• Canonical SMILES: N#Cc1c(C)cc(nc1Oc1ccccc1CN1CCN(CC1)C)C
• InChI: InChI=1S/C20H24N4O/c1-15-12-16(2)22-20(18(15)13-21)25-19-7-5-4-6-17(19)14-24-10-8-23(3)9-11-24/h4-7,12H,8-11,14H2,1-3H3
• InChIKey: CHFHNORPQPJIJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridine-3-carbonitrile
• IUPAC Traditional name: 4,6-dimethyl-2-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridine-3-carbonitrile
• Synonyms: 4,6-dimethyl-2-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.61774373
• LogD (pH = 7.4): 2.3873951
• Log P: 3.139722
• Molar Refractivity: 100.4025 cm^3
• Polarizability: 38.503944 Å^3
• Polar Surface Area: 52.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.09
• LOG S: -2.69
• Polar Surface Area: 52.39 Å^2
• Rotatable Bonds: 4