N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-benzyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 490860
• Molecular Formular: C17H19N7OS
• Molecular Mass: 369.44406
• Monoisotopic Mass: 369.13717926
• SMILES: c1(nc(nc(n1)CNC(=O)c1nc(sc1)Cc1ccccc1)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)c2csc(n2)Cc2ccccc2)nc(n1)N(C)C
• InChI: InChI=1S/C17H19N7OS/c1-24(2)17-22-13(21-16(18)23-17)9-19-15(25)12-10-26-14(20-12)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,19,25)(H2,18,21,22,23)
• InChIKey: APWGIPJOGDRWDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-benzyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-benzyl-1,3-thiazole-4-carboxamide
• Synonyms: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-benzyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.256104
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.6297162
• LogD (pH = 7.4): 2.6669736
• Log P: 2.6674702
• Molar Refractivity: 103.64 cm^3
• Polarizability: 37.074394 Å^3
• Polar Surface Area: 109.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.38
• LOG S: -2.88
• Polar Surface Area: 109.92 Å^2
• Rotatable Bonds: 6