dimethyl(2-{[(3-methylthiophen-2-yl)methyl]({[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino}ethyl)amine

• ChemBase ID: 399116
• Molecular Formular: C18H24N6S
• Molecular Mass: 356.48836
• Monoisotopic Mass: 356.1783158
• SMILES: c1(nn[nH]n1)c1ccc(CN(Cc2c(ccs2)C)CCN(C)C)cc1
• Canonical SMILES: CN(CCN(Cc1sccc1C)Cc1ccc(cc1)c1n[nH]nn1)C
• InChI: InChI=1S/C18H24N6S/c1-14-8-11-25-17(14)13-24(10-9-23(2)3)12-15-4-6-16(7-5-15)18-19-21-22-20-18/h4-8,11H,9-10,12-13H2,1-3H3,(H,19,20,21,22)
• InChIKey: YHORMMZAUDLYEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{[(3-methylthiophen-2-yl)methyl]({[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino}ethyl)amine
• IUPAC Traditional name: dimethyl(2-{[(3-methylthiophen-2-yl)methyl]({[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino}ethyl)amine
• Synonyms: N,N-dimethyl-N'-[(3-methyl-2-thienyl)methyl]-N'-[4-(2H-tetrazol-5-yl)benzyl]ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.548453
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.59187007
• LogD (pH = 7.4): 2.1130576
• Log P: 2.3628726
• Molar Refractivity: 116.5257 cm^3
• Polarizability: 39.757793 Å^3
• Polar Surface Area: 60.94 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: 3.75
• LOG S: -3.99
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 8