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

• ChemBase ID: 681573
• Molecular Formular: C18H22N8O
• Molecular Mass: 366.42028
• Monoisotopic Mass: 366.19165736
• SMILES: c1(nc(nc(n1)CNC(=O)c1ccc(n2nc(cc2C)C)cc1)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)c2ccc(cc2)n2nc(cc2C)C)nc(n1)N(C)C
• InChI: InChI=1S/C18H22N8O/c1-11-9-12(2)26(24-11)14-7-5-13(6-8-14)16(27)20-10-15-21-17(19)23-18(22-15)25(3)4/h5-9H,10H2,1-4H3,(H,20,27)(H2,19,21,22,23)
• InChIKey: HSIJZYQCDCVYME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991633
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.9945724
• LogD (pH = 7.4): 2.0331037
• Log P: 2.0336165
• Molar Refractivity: 107.7439 cm^3
• Polarizability: 38.491234 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: -0.16
• LOG S: -3.04
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 5