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

• ChemBase ID: 313629
• Molecular Formular: C12H21N7O2
• Molecular Mass: 295.34084
• Monoisotopic Mass: 295.17567295
• SMILES: c1(nc(nc(n1)CNC(=O)CC1NCCOC1)N)N(C)C
• Canonical SMILES: O=C(CC1NCCOC1)NCc1nc(N)nc(n1)N(C)C
• InChI: InChI=1S/C12H21N7O2/c1-19(2)12-17-9(16-11(13)18-12)6-15-10(20)5-8-7-21-4-3-14-8/h8,14H,3-7H2,1-2H3,(H,15,20)(H2,13,16,17,18)
• InChIKey: BDFSNIGNKOXXPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(morpholin-3-yl)acetamide
• IUPAC Traditional name: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(morpholin-3-yl)acetamide
• Synonyms: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(3-morpholinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.923723
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.9453611
• LogD (pH = 7.4): -1.1793
• Log P: -0.60626155
• Molar Refractivity: 80.5489 cm^3
• Polarizability: 29.28682 Å^3
• Polar Surface Area: 118.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -3.99
• LOG S: 0.53
• Polar Surface Area: 118.29 Å^2
• Rotatable Bonds: 5