6-(3-methylpyrazin-2-yl)-2-[3-(1,4-oxazepan-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 592535
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(nc([nH]c(=O)c1)c1cc(CN2CCCOCC2)ccc1)c1nccnc1C
• Canonical SMILES: O=c1[nH]c(nc(c1)c1nccnc1C)c1cccc(c1)CN1CCOCCC1
• InChI: InChI=1S/C21H23N5O2/c1-15-20(23-7-6-22-15)18-13-19(27)25-21(24-18)17-5-2-4-16(12-17)14-26-8-3-10-28-11-9-26/h2,4-7,12-13H,3,8-11,14H2,1H3,(H,24,25,27)
• InChIKey: WVZGSCMCXQTPPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-methylpyrazin-2-yl)-2-[3-(1,4-oxazepan-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(3-methylpyrazin-2-yl)-2-[3-(1,4-oxazepan-4-ylmethyl)phenyl]-3H-pyrimidin-4-one
• Synonyms: 6-(3-methyl-2-pyrazinyl)-2-[3-(1,4-oxazepan-4-ylmethyl)phenyl]-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.071917
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9950899
• LogD (pH = 7.4): -0.23573776
• Log P: 0.22046861
• Molar Refractivity: 108.0916 cm^3
• Polarizability: 40.818775 Å^3
• Polar Surface Area: 79.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.74
• LOG S: -2.58
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4