6-methyl-2-({2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}sulfanyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 706358
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H21N5O3S/c1-12-8-14(22)19-16(18-12)25-11-15(23)20-5-3-7-24-13(9-20)10-21-6-2-4-17-21/h2,4,6,8,13H,3,5,7,9-11H2,1H3,(H,18,19,22)
• InChIKey: QLAKMNZTWCJZDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-({2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}sulfanyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-methyl-2-({2-oxo-2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}sulfanyl)-3H-pyrimidin-4-one
• Synonyms: 6-methyl-2-({2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}thio)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.004405023
• LogD (pH = 7.4): -0.013858709
• Log P: 0.0047756205
• Molar Refractivity: 107.5384 cm^3
• Polarizability: 36.37661 Å^3
• Polar Surface Area: 88.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.703115

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.74
• LOG S: -2.48
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 5