N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 739334
• Molecular Formular: C17H20N8O
• Molecular Mass: 352.3937
• Monoisotopic Mass: 352.1760073
• SMILES: c1(nc(nc(n1)CNC(=O)c1cc(Cn2nccc2)ccc1)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)c2cccc(c2)Cn2cccn2)nc(n1)N(C)C
• InChI: InChI=1S/C17H20N8O/c1-24(2)17-22-14(21-16(18)23-17)10-19-15(26)13-6-3-5-12(9-13)11-25-8-4-7-20-25/h3-9H,10-11H2,1-2H3,(H,19,26)(H2,18,21,22,23)
• InChIKey: XQNUOPBOSSFSKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.567146
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.7127863
• LogD (pH = 7.4): 1.7501311
• Log P: 1.7506287
• Molar Refractivity: 113.157 cm^3
• Polarizability: 36.07192 Å^3
• Polar Surface Area: 114.85 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: -1.41
• LOG S: -1.88
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 6