(3R,4R)-1-(4-amino-5-methylpyrimidin-2-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 498763
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: n1c(N2C[C@H]([C@H](N3CCN(CC3)CCc3ccccc3)CC2)O)ncc(c1N)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)c1ncc(c(n1)N)C
• InChI: InChI=1S/C22H32N6O/c1-17-15-24-22(25-21(17)23)28-10-8-19(20(29)16-28)27-13-11-26(12-14-27)9-7-18-5-3-2-4-6-18/h2-6,15,19-20,29H,7-14,16H2,1H3,(H2,23,24,25)/t19-,20-/m1/s1
• InChIKey: DUSADYICULFYAN-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(4-amino-5-methylpyrimidin-2-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(4-amino-5-methylpyrimidin-2-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-(4-amino-5-methyl-2-pyrimidinyl)-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.204446
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.6110766
• LogD (pH = 7.4): 1.1478277
• Log P: 2.3122838
• Molar Refractivity: 119.1179 cm^3
• Polarizability: 44.56902 Å^3
• Polar Surface Area: 81.75 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: 2.25
• LOG S: -3.0
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5