N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-{[(3-methylthiophen-2-yl)methyl]amino}benzamide

• ChemBase ID: 546102
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)c1cc(NCc2c(ccs2)C)ccc1
• Canonical SMILES: Cc1nc(CCNC(=O)c2cccc(c2)NCc2sccc2C)nc(c1)C
• InChI: InChI=1S/C21H24N4OS/c1-14-8-10-27-19(14)13-23-18-6-4-5-17(12-18)21(26)22-9-7-20-24-15(2)11-16(3)25-20/h4-6,8,10-12,23H,7,9,13H2,1-3H3,(H,22,26)
• InChIKey: BZJOMQSRNPHDMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• IUPAC Traditional name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• Synonyms: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-{[(3-methyl-2-thienyl)methyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.116394
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5362
• LogD (pH = 7.4): 3.5377798
• Log P: 3.5377998
• Molar Refractivity: 111.4406 cm^3
• Polarizability: 41.15717 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.89
• LOG S: -4.44
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7