1-methyl-5-(4-methyl-3-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 767386
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H20N4O3/c1-19-8-9-21(11-14(19)12-6-4-3-5-7-12)16(23)13-10-20(2)17(24)18-15(13)22/h3-7,10,14H,8-9,11H2,1-2H3,(H,18,22,24)
• InChIKey: QZFMXIGVJBOSSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(4-methyl-3-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-methyl-5-(4-methyl-3-phenylpiperazine-1-carbonyl)-3H-pyrimidine-2,4-dione
• Synonyms: 1-methyl-5-[(4-methyl-3-phenylpiperazin-1-yl)carbonyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.982057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3935859
• LogD (pH = 7.4): 0.034373835
• Log P: 0.13101645
• Molar Refractivity: 88.8888 cm^3
• Polarizability: 34.06042 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.55
• LOG S: -2.44
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 2