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

• ChemBase ID: 665334
• Molecular Formular: C15H24N8O
• Molecular Mass: 332.40406
• Monoisotopic Mass: 332.20730743
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1nc(nc(n1)N)N(C)C
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NCc1nc(N)nc(n1)N(C)C)C
• InChI: InChI=1S/C15H24N8O/c1-9(2)6-10-7-11(23(5)21-10)13(24)17-8-12-18-14(16)20-15(19-12)22(3)4/h7,9H,6,8H2,1-5H3,(H,17,24)(H2,16,18,19,20)
• InChIKey: VRNGGVYWEZEYQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 33.799774 Å^3
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.123876
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.4404974
• LogD (pH = 7.4): 1.4777861
• Log P: 1.478283
• Molar Refractivity: 106.7899 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: -1.35
• LOG S: -1.78