methyl[1-(pyrazin-2-yl)propan-2-yl](1,3-thiazol-2-ylmethyl)amine

• ChemBase ID: 561429
• Molecular Formular: C12H16N4S
• Molecular Mass: 248.34724
• Monoisotopic Mass: 248.10956753
• SMILES: n1c(scc1)CN(C(Cc1nccnc1)C)C
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1nccs1
• InChI: InChI=1S/C12H16N4S/c1-10(7-11-8-13-3-4-14-11)16(2)9-12-15-5-6-17-12/h3-6,8,10H,7,9H2,1-2H3
• InChIKey: WJPJSELOQLQEFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[1-(pyrazin-2-yl)propan-2-yl](1,3-thiazol-2-ylmethyl)amine
• IUPAC Traditional name: methyl[1-(pyrazin-2-yl)propan-2-yl](1,3-thiazol-2-ylmethyl)amine
• Synonyms: N-methyl-1-pyrazin-2-yl-N-(1,3-thiazol-2-ylmethyl)propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0666502
• LogD (pH = 7.4): 0.44376022
• Log P: 0.6707897
• Molar Refractivity: 68.0309 cm^3
• Polarizability: 26.562815 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.11
• LOG S: -0.95
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 5