(3R,4S)-4-[4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]oxolan-3-ol

• ChemBase ID: 821006
• Molecular Formular: C16H27N5O2
• Molecular Mass: 321.41788
• Monoisotopic Mass: 321.21647513
• SMILES: c1(nc(nc(c1C)CC)N)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C16H27N5O2/c1-3-12-11(2)15(19-16(17)18-12)21-6-4-5-20(7-8-21)13-9-23-10-14(13)22/h13-14,22H,3-10H2,1-2H3,(H2,17,18,19)/t13-,14-/m0/s1
• InChIKey: FDAFDTZVEFIIKR-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-[4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-[4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]oxolan-3-ol
• Synonyms: (3R*,4S*)-4-[4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]tetrahydrofuran-3-ol

CALCULATED PROPERTIES

JChem

• Log P: 1.0654353
• Molar Refractivity: 91.9931 cm^3
• Polarizability: 34.159782 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.744289
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.8102744
• LogD (pH = 7.4): 0.1829098

供应商提供(Chembridge)

• Log P: 1.94
• LOG S: -0.72
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2