2,6-dimethyl-5-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 422799
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C17H23N5O3/c1-12-15(17(24)20-13(2)19-12)9-16(23)21-6-4-8-25-14(10-21)11-22-7-3-5-18-22/h3,5,7,14H,4,6,8-11H2,1-2H3,(H,19,20,24)
• InChIKey: RGXZTMRDIISNOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-5-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2,6-dimethyl-5-{2-oxo-2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-3H-pyrimidin-4-one
• Synonyms: 2,6-dimethyl-5-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217179
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0161337
• LogD (pH = 7.4): -1.0217313
• Log P: -1.0159171
• Molar Refractivity: 104.0104 cm^3
• Polarizability: 35.112793 Å^3
• Polar Surface Area: 88.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.13
• LOG S: -3.14
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 4