{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase ID: 372800
• Molecular Formular: C18H21N5S2
• Molecular Mass: 371.52284
• Monoisotopic Mass: 371.1238377
• SMILES: s1c(nnc1C)SCCCNCc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCCSc1nnc(s1)C
• InChI: InChI=1S/C18H21N5S2/c1-13-5-3-6-16(9-13)17-20-11-15(12-21-17)10-19-7-4-8-24-18-23-22-14(2)25-18/h3,5-6,9,11-12,19H,4,7-8,10H2,1-2H3
• InChIKey: WVOOPZYDKCKTFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC Traditional name: {3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• Synonyms: N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15427779
• LogD (pH = 7.4): 1.7096413
• Log P: 3.257353
• Molar Refractivity: 117.4303 cm^3
• Polarizability: 40.811993 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -2.95
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 8