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

• ChemBase ID: 418849
• Molecular Formular: C14H23N5O2
• Molecular Mass: 293.36472
• Monoisotopic Mass: 293.185175
• SMILES: c1(nc(N2C[C@H]([C@H](CC2)CO)O)cc(n1)N)N1CCCC1
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)c1cc(N)nc(n1)N1CCCC1
• InChI: InChI=1S/C14H23N5O2/c15-12-7-13(17-14(16-12)18-4-1-2-5-18)19-6-3-10(9-20)11(21)8-19/h7,10-11,20-21H,1-6,8-9H2,(H2,15,16,17)/t10-,11-/m1/s1
• InChIKey: ARHMLHYCUGEOSQ-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4370165
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.7593774
• LogD (pH = 7.4): 0.36528394
• Log P: 0.45570922
• Molar Refractivity: 84.1989 cm^3
• Polarizability: 30.192293 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.47
• LOG S: -1.74
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3