5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 726967
• Molecular Formular: C17H18N4O5
• Molecular Mass: 358.34862
• Monoisotopic Mass: 358.1277197
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H18N4O5/c1-26-12-4-2-3-11(9-12)15(23)20-5-7-21(8-6-20)16(24)13-10-18-17(25)19-14(13)22/h2-4,9-10H,5-8H2,1H3,(H2,18,19,22,25)
• InChIKey: ARMSRXSYORQZTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{[4-(3-methoxybenzoyl)-1-piperazinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.9737625
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.85726565
• LogD (pH = 7.4): -0.86842567
• Log P: -0.8571213
• Molar Refractivity: 91.1142 cm^3
• Polarizability: 34.31796 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.03
• LOG S: -2.24
• Polar Surface Area: 115.57 Å^2
• Rotatable Bonds: 3