(3R,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase ID: 820405
• Molecular Formular: C14H23N5O2
• Molecular Mass: 293.36472
• Monoisotopic Mass: 293.185175
• SMILES: c1(nc(ccn1)N)N1C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1nccc(n1)N
• InChI: InChI=1S/C14H23N5O2/c15-13-1-5-16-14(17-13)19-8-4-11(12(21)9-19)18-6-2-10(20)3-7-18/h1,5,10-12,20-21H,2-4,6-9H2,(H2,15,16,17)/t11-,12-/m1/s1
• InChIKey: MOYDTTMNSWLIBW-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• Synonyms: (3'R*,4'R*)-1'-(4-amino-2-pyrimidinyl)-1,4'-bipiperidine-3',4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.160842
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.7573256
• LogD (pH = 7.4): -2.0510385
• Log P: -0.743332
• Molar Refractivity: 82.3833 cm^3
• Polarizability: 30.570644 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.07
• LOG S: -0.27
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 2