(3S,4S)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-1-(propan-2-yl)pyrrolidin-3-ol

• ChemBase ID: 385878
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: c1(nc(cc(n1)C)C1CCC1)N[C@H]1CN(C[C@@H]1O)C(C)C
• Canonical SMILES: Cc1nc(N[C@H]2CN(C[C@@H]2O)C(C)C)nc(c1)C1CCC1
• InChI: InChI=1S/C16H26N4O/c1-10(2)20-8-14(15(21)9-20)19-16-17-11(3)7-13(18-16)12-5-4-6-12/h7,10,12,14-15,21H,4-6,8-9H2,1-3H3,(H,17,18,19)/t14-,15-/m0/s1
• InChIKey: GIBCQVLLAHGIKE-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-1-(propan-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-1-isopropylpyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-1-isopropylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.696844
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9443122
• LogD (pH = 7.4): 0.8346156
• Log P: 1.7383395
• Molar Refractivity: 84.8955 cm^3
• Polarizability: 32.308117 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.18
• LOG S: -2.17
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4