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

• ChemBase ID: 646328
• Molecular Formular: C13H20N8O
• Molecular Mass: 304.3509
• Monoisotopic Mass: 304.1760073
• SMILES: c1(nc(nc(n1)CNC(=O)c1cn(nc1)C(C)C)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)c2cnn(c2)C(C)C)nc(n1)N(C)C
• InChI: InChI=1S/C13H20N8O/c1-8(2)21-7-9(5-16-21)11(22)15-6-10-17-12(14)19-13(18-10)20(3)4/h5,7-8H,6H2,1-4H3,(H,15,22)(H2,14,17,18,19)
• InChIKey: ZLFDLFMRLBRARH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-1-isopropylpyrazole-4-carboxamide
• Synonyms: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-1-isopropyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.108841
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7473435
• LogD (pH = 7.4): 0.7845695
• Log P: 0.78506637
• Molar Refractivity: 97.7118 cm^3
• Polarizability: 30.2157 Å^3
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.73
• LOG S: -1.25
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 5