(3R,4S)-4-{4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase ID: 521107
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(nc(N2CCN([C@@H]3[C@@H](O)COC3)CCC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C20H26N4O3/c1-14-11-19(22-20(21-14)15-5-2-3-6-17(15)25)24-8-4-7-23(9-10-24)16-12-27-13-18(16)26/h2-3,5-6,11,16,18,25-26H,4,7-10,12-13H2,1H3/t16-,18-/m0/s1
• InChIKey: XKJQWRDAIIFSMW-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.236616
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.40725434
• LogD (pH = 7.4): 1.2010759
• Log P: 1.1751974
• Molar Refractivity: 115.0706 cm^3
• Polarizability: 40.276142 Å^3
• Polar Surface Area: 81.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.95
• LOG S: 0.02
• Polar Surface Area: 81.95 Å^2
• Rotatable Bonds: 3