(3R,4S)-4-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol

• ChemBase ID: 481770
• Molecular Formular: C16H26N4O2S
• Molecular Mass: 338.46824
• Monoisotopic Mass: 338.17764709
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(Cc2cnc(nc2)SCC)CCC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C16H26N4O2S/c1-2-23-16-17-8-13(9-18-16)10-19-4-3-5-20(7-6-19)14-11-22-12-15(14)21/h8-9,14-15,21H,2-7,10-12H2,1H3/t14-,15-/m0/s1
• InChIKey: XYZCEEHCELUOHV-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol
• Synonyms: (3R*,4S*)-4-(4-{[2-(ethylthio)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)tetrahydrofuran-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.744345
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0091295
• LogD (pH = 7.4): -0.22884317
• Log P: 0.66917634
• Molar Refractivity: 94.3904 cm^3
• Polarizability: 36.623844 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.0
• LOG S: -1.51
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 5