(2S)-2-{[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]amino}-4-(methylsulfanyl)butan-1-ol

• ChemBase ID: 722255
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: c1(nc(c2ccc(cc2)C2CCCCC2)cnn1)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](Nc1nncc(n1)c1ccc(cc1)C1CCCCC1)CO
• InChI: InChI=1S/C20H28N4OS/c1-26-12-11-18(14-25)22-20-23-19(13-21-24-20)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-10,13,15,18,25H,2-6,11-12,14H2,1H3,(H,22,23,24)/t18-/m0/s1
• InChIKey: NODAMUSWMMKGJH-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]amino}-4-(methylsulfanyl)butan-1-ol
• IUPAC Traditional name: (2S)-2-{[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]amino}-4-(methylsulfanyl)butan-1-ol
• Synonyms: (2S)-2-{[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]amino}-4-(methylthio)-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.351654
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7473643
• LogD (pH = 7.4): 3.7474897
• Log P: 3.747496
• Molar Refractivity: 111.481 cm^3
• Polarizability: 42.889122 Å^3
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.61
• LOG S: -5.82
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 7