5-({[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}amino)-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 414585
• Molecular Formular: C16H24N8O2
• Molecular Mass: 360.41416
• Monoisotopic Mass: 360.20222205
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1nc(nc(n1)N)N(C)C)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1nc(N)nc(n1)N(C)C)C(=O)O
• InChI: InChI=1S/C16H24N8O2/c1-4-24-11-6-5-9(7-10(11)13(22-24)14(25)26)18-8-12-19-15(17)21-16(20-12)23(2)3/h9,18H,4-8H2,1-3H3,(H,25,26)(H2,17,19,20,21)
• InChIKey: XOMXIJONRCNRLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}amino)-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-({[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}amino)-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 5-({[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}amino)-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1861706
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -1.2923573
• LogD (pH = 7.4): -1.5680296
• Log P: -1.2923613
• Molar Refractivity: 111.8174 cm^3
• Polarizability: 35.892666 Å^3
• Polar Surface Area: 135.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -1.63
• LOG S: -1.75
• Polar Surface Area: 135.08 Å^2
• Rotatable Bonds: 6