1-{3-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 608764
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: N1(C(=O)CN(C(=O)CCn2c(=O)[nH]c(=O)cc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H20N4O4/c1-13-4-2-3-5-14(13)22-11-10-21(12-17(22)25)16(24)7-9-20-8-6-15(23)19-18(20)26/h2-6,8H,7,9-12H2,1H3,(H,19,23,26)
• InChIKey: SAZSNMHKSLUAKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.76203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15798515
• LogD (pH = 7.4): -0.15982297
• Log P: -0.15796165
• Molar Refractivity: 93.8156 cm^3
• Polarizability: 35.545864 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.19
• LOG S: -2.95
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 4