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

• ChemBase ID: 703289
• Molecular Formular: C15H18N8OS
• Molecular Mass: 358.42142
• Monoisotopic Mass: 358.13242824
• SMILES: c1(nc(nc(n1)CNC(=O)c1cc(n[nH]1)c1sc(cc1)C)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)c2[nH]nc(c2)c2ccc(s2)C)nc(n1)N(C)C
• InChI: InChI=1S/C15H18N8OS/c1-8-4-5-11(25-8)9-6-10(22-21-9)13(24)17-7-12-18-14(16)20-15(19-12)23(2)3/h4-6H,7H2,1-3H3,(H,17,24)(H,21,22)(H2,16,18,19,20)
• InChIKey: WTYNLBVODXVEEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.986789
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.1841052
• LogD (pH = 7.4): 2.2106476
• Log P: 2.2219303
• Molar Refractivity: 99.9163 cm^3
• Polarizability: 36.115906 Å^3
• Polar Surface Area: 125.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.21
• LOG S: -2.09
• Polar Surface Area: 125.71 Å^2
• Rotatable Bonds: 5