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

• ChemBase ID: 723357
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: c1(nc(ccn1)N)N1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: Nc1ccnc(n1)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C14H22N4O/c1-10-9-18(13-16-7-5-12(15)17-13)8-6-14(10,19)11-3-2-4-11/h5,7,10-11,19H,2-4,6,8-9H2,1H3,(H2,15,16,17)/t10-,14+/m1/s1
• InChIKey: XKFDDXBJOABGCB-YGRLFVJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(4-aminopyrimidin-2-yl)-4-cyclobutyl-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-(4-aminopyrimidin-2-yl)-4-cyclobutyl-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-(4-amino-2-pyrimidinyl)-4-cyclobutyl-3-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.279454
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.28547654
• LogD (pH = 7.4): 1.361391
• Log P: 1.5483947
• Molar Refractivity: 76.6841 cm^3
• Polarizability: 28.397398 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.67
• LOG S: -3.39
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2