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

• ChemBase ID: 512606
• Molecular Formular: C11H18N4O
• Molecular Mass: 222.28682
• Monoisotopic Mass: 222.14806122
• SMILES: c1(N2CC([C@](C2)(O)C)(C)C)nc(ccn1)N
• Canonical SMILES: Nc1ccnc(n1)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C11H18N4O/c1-10(2)6-15(7-11(10,3)16)9-13-5-4-8(12)14-9/h4-5,16H,6-7H2,1-3H3,(H2,12,13,14)/t11-/m0/s1
• InChIKey: CKOAEUNOUXYING-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-(4-aminopyrimidin-2-yl)-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-(4-aminopyrimidin-2-yl)-3,4,4-trimethylpyrrolidin-3-ol
• Synonyms: (3R)-1-(4-amino-2-pyrimidinyl)-3,4,4-trimethyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157619
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.13844296
• LogD (pH = 7.4): 0.935964
• Log P: 1.1124486
• Molar Refractivity: 64.3672 cm^3
• Polarizability: 23.607813 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.6
• LOG S: -2.19
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 1