3-{[(4-ethyl-1,3-thiazol-2-yl)methyl]amino}pyrazine-2-carbonitrile

• ChemBase ID: 833050
• Molecular Formular: C11H11N5S
• Molecular Mass: 245.30354
• Monoisotopic Mass: 245.07351638
• SMILES: n1c(scc1CC)CNc1c(C#N)nccn1
• Canonical SMILES: CCc1csc(n1)CNc1nccnc1C#N
• InChI: InChI=1S/C11H11N5S/c1-2-8-7-17-10(16-8)6-15-11-9(5-12)13-3-4-14-11/h3-4,7H,2,6H2,1H3,(H,14,15)
• InChIKey: UZFUGEFFASGSMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-ethyl-1,3-thiazol-2-yl)methyl]amino}pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-{[(4-ethyl-1,3-thiazol-2-yl)methyl]amino}pyrazine-2-carbonitrile
• Synonyms: 3-{[(4-ethyl-1,3-thiazol-2-yl)methyl]amino}-2-pyrazinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.026329
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1352961
• LogD (pH = 7.4): 1.1354198
• Log P: 1.1354215
• Molar Refractivity: 65.9675 cm^3
• Polarizability: 24.364952 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -2.16
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 4