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

• ChemBase ID: 521332
• Molecular Formular: C15H24N8O
• Molecular Mass: 332.40406
• Monoisotopic Mass: 332.20730743
• SMILES: c1(nc(nc(n1)CNC(=O)CCc1c(n(nc1C)C)C)N)N(C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1nc(N)nc(n1)N(C)C
• InChI: InChI=1S/C15H24N8O/c1-9-11(10(2)23(5)21-9)6-7-13(24)17-8-12-18-14(16)20-15(19-12)22(3)4/h6-8H2,1-5H3,(H,17,24)(H2,16,18,19,20)
• InChIKey: OBDOLEODIJGERI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.963158
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.83845115
• LogD (pH = 7.4): 0.8782376
• Log P: 0.87876767
• Molar Refractivity: 106.938 cm^3
• Polarizability: 33.924145 Å^3
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.89
• LOG S: -1.32
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 6