2-methoxy-4-({1-[methyl(pyrazin-2-ylmethyl)amino]hex-5-en-2-yl}oxy)pyridine-3-carbonitrile

• ChemBase ID: 416919
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(c(OC(CN(Cc2nccnc2)C)CCC=C)ccnc1OC)C#N
• Canonical SMILES: C=CCCC(Oc1ccnc(c1C#N)OC)CN(Cc1cnccn1)C
• InChI: InChI=1S/C19H23N5O2/c1-4-5-6-16(14-24(2)13-15-12-21-9-10-22-15)26-18-7-8-23-19(25-3)17(18)11-20/h4,7-10,12,16H,1,5-6,13-14H2,2-3H3
• InChIKey: BJSSPFYWEJBPOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-({1-[methyl(pyrazin-2-ylmethyl)amino]hex-5-en-2-yl}oxy)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-methoxy-4-({1-[methyl(pyrazin-2-ylmethyl)amino]hex-5-en-2-yl}oxy)pyridine-3-carbonitrile
• Synonyms: 2-methoxy-4-[(1-{[methyl(pyrazin-2-ylmethyl)amino]methyl}pent-4-en-1-yl)oxy]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.3014345
• LogD (pH = 7.4): 1.6606735
• Log P: 1.804276
• Molar Refractivity: 98.8472 cm^3
• Polarizability: 38.28042 Å^3
• Polar Surface Area: 84.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.77
• LOG S: -3.4
• Polar Surface Area: 84.16 Å^2
• Rotatable Bonds: 10