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

• ChemBase ID: 582606
• Molecular Formular: C15H26N6O2
• Molecular Mass: 322.40594
• Monoisotopic Mass: 322.2117241
• SMILES: n1c(N2C[C@H]([C@H](CC2)CO)O)cc(nc1N)N1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)c1cc(nc(n1)N)N1CCN(CC1)C
• InChI: InChI=1S/C15H26N6O2/c1-19-4-6-20(7-5-19)13-8-14(18-15(16)17-13)21-3-2-11(10-22)12(23)9-21/h8,11-12,22-23H,2-7,9-10H2,1H3,(H2,16,17,18)/t11-,12-/m1/s1
• InChIKey: XZBZHPBEHAUJFL-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435891
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.9770389
• LogD (pH = 7.4): -0.45662105
• Log P: -0.102968656
• Molar Refractivity: 92.708 cm^3
• Polarizability: 33.554264 Å^3
• Polar Surface Area: 101.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.85
• LOG S: 0.18
• Polar Surface Area: 101.98 Å^2
• Rotatable Bonds: 3