1-(2-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 848673
• Molecular Formular: C18H20N4O5
• Molecular Mass: 372.3752
• Monoisotopic Mass: 372.14336976
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H20N4O5/c1-27-14-4-2-3-13(9-14)10-20-7-8-21(11-16(20)24)17(25)12-22-6-5-15(23)19-18(22)26/h2-6,9H,7-8,10-12H2,1H3,(H,19,23,26)
• InChIKey: NPXNCESHCCODRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-(2-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-3H-pyrimidine-2,4-dione
• Synonyms: 1-{2-[4-(3-methoxybenzyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.746826
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9995767
• LogD (pH = 7.4): -1.0014799
• Log P: -0.99955237
• Molar Refractivity: 95.3732 cm^3
• Polarizability: 36.346947 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.6
• LOG S: -2.71
• Polar Surface Area: 104.71 Å^2
• Rotatable Bonds: 5