5-{2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 636418
• Molecular Formular: C18H28N4O4
• Molecular Mass: 364.43932
• Monoisotopic Mass: 364.2110554
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C18H28N4O4/c1-13-15(17(24)20-14(2)19-13)9-16(23)22-7-8-26-12-18(25,11-22)10-21-5-3-4-6-21/h25H,3-12H2,1-2H3,(H,19,20,24)
• InChIKey: CSVRHXCSAGXYJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.459632
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.8840885
• LogD (pH = 7.4): -3.332525
• Log P: -2.1599147
• Molar Refractivity: 97.8946 cm^3
• Polarizability: 37.49463 Å^3
• Polar Surface Area: 94.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.33
• LOG S: -2.63
• Polar Surface Area: 98.76 Å^2
• Rotatable Bonds: 4