(3S,4R)-4-(hydroxymethyl)-1-{6-[(propan-2-yl)amino]pyrimidin-4-yl}piperidin-3-ol

• ChemBase ID: 621048
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: N1(c2cc(ncn2)NC(C)C)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)c1ncnc(c1)NC(C)C
• InChI: InChI=1S/C13H22N4O2/c1-9(2)16-12-5-13(15-8-14-12)17-4-3-10(7-18)11(19)6-17/h5,8-11,18-19H,3-4,6-7H2,1-2H3,(H,14,15,16)/t10-,11-/m1/s1
• InChIKey: ZGXSRWWULZBMEN-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(hydroxymethyl)-1-{6-[(propan-2-yl)amino]pyrimidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-4-(hydroxymethyl)-1-[6-(isopropylamino)pyrimidin-4-yl]piperidin-3-ol
• Synonyms: (3S*,4R*)-4-(hydroxymethyl)-1-[6-(isopropylamino)-4-pyrimidinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.437017
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0627913
• LogD (pH = 7.4): 0.19010995
• Log P: 0.33816895
• Molar Refractivity: 76.9441 cm^3
• Polarizability: 27.920668 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.91
• LOG S: -1.92
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 4