(3R,4R)-1-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-4-ethylpiperidine-3,4-diol

• ChemBase ID: 314156
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(nc(nc(n1)CN1C[C@H]([C@@](CC1)(O)CC)O)N)Nc1cc(ccc1)C
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)Cc1nc(N)nc(n1)Nc1cccc(c1)C
• InChI: InChI=1S/C18H26N6O2/c1-3-18(26)7-8-24(10-14(18)25)11-15-21-16(19)23-17(22-15)20-13-6-4-5-12(2)9-13/h4-6,9,14,25-26H,3,7-8,10-11H2,1-2H3,(H3,19,20,21,22,23)/t14-,18-/m1/s1
• InChIKey: KRGMCFKSNJZICQ-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-4-ethylpiperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-1-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-4-ethylpiperidine-3,4-diol
• Synonyms: (3R*,4R*)-1-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-4-ethylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.707808
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 1.4550836
• LogD (pH = 7.4): 1.7515206
• Log P: 1.7569791
• Molar Refractivity: 102.6784 cm^3
• Polarizability: 38.065983 Å^3
• Polar Surface Area: 120.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: 0.55
• LOG S: -1.27
• Polar Surface Area: 120.42 Å^2
• Rotatable Bonds: 5