(4R,6S)-4-methyl-6-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-diazinane-2-thione

• ChemBase ID: 532977
• Molecular Formular: C16H21N5S
• Molecular Mass: 315.43644
• Monoisotopic Mass: 315.1517667
• SMILES: n1c([nH]nc1CCc1ccccc1)C[C@H]1NC(=S)N[C@@H](C1)C
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C16H21N5S/c1-11-9-13(18-16(22)17-11)10-15-19-14(20-21-15)8-7-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H2,17,18,22)(H,19,20,21)/t11-,13+/m1/s1
• InChIKey: AEZWQHAZRKIRMM-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,6S)-4-methyl-6-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-diazinane-2-thione
• IUPAC Traditional name: (4R,6S)-4-methyl-6-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}-1,3-diazinane-2-thione
• Synonyms: (4R*,6S*)-4-methyl-6-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}tetrahydropyrimidine-2(1H)-thione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.058063
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.8937075
• LogD (pH = 7.4): 2.8847494
• Log P: 2.8939228
• Molar Refractivity: 93.3601 cm^3
• Polarizability: 35.40509 Å^3
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.07
• LOG S: -2.26
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 5