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

• ChemBase ID: 521306
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(nc(nc(n1)CNC(=O)C(Oc1cc2c(cc1)cccc2)C)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)C(Oc2ccc3c(c2)cccc3)C)nc(n1)N(C)C
• InChI: InChI=1S/C19H22N6O2/c1-12(27-15-9-8-13-6-4-5-7-14(13)10-15)17(26)21-11-16-22-18(20)24-19(23-16)25(2)3/h4-10,12H,11H2,1-3H3,(H,21,26)(H2,20,22,23,24)
• InChIKey: LFPSMTDKHDLQPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(naphthalen-2-yloxy)propanamide
• IUPAC Traditional name: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(naphthalen-2-yloxy)propanamide
• Synonyms: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(2-naphthyloxy)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.408381
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.9281223
• LogD (pH = 7.4): 2.9654355
• Log P: 2.9659367
• Molar Refractivity: 105.8767 cm^3
• Polarizability: 39.94978 Å^3
• Polar Surface Area: 106.26 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: 0.96
• LOG S: -2.69
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 6