methyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase ID: 579506
• Molecular Formular: C16H20N6OS
• Molecular Mass: 344.4346
• Monoisotopic Mass: 344.14193029
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(C(Cc1nccnc1)C)C
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C16H20N6OS/c1-12(8-13-9-17-6-7-18-13)21(2)10-14-4-5-15(23-14)24-16-20-19-11-22(16)3/h4-7,9,11-12H,8,10H2,1-3H3
• InChIKey: XUUPRKYSIRUIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC Traditional name: methyl({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• Synonyms: N-methyl-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-1-pyrazin-2-ylpropan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5666218
• LogD (pH = 7.4): 0.20713468
• Log P: 1.106122
• Molar Refractivity: 95.3648 cm^3
• Polarizability: 36.025826 Å^3
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.35
• LOG S: -1.86
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 7