5-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 341518
• Molecular Formular: C15H18N6O4
• Molecular Mass: 346.34122
• Monoisotopic Mass: 346.13895309
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CCN(c2nc(ccn2)OC)CC1
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C15H18N6O4/c1-19-9-10(12(22)18-15(19)24)13(23)20-5-7-21(8-6-20)14-16-4-3-11(17-14)25-2/h3-4,9H,5-8H2,1-2H3,(H,18,22,24)
• InChIKey: PCYLLRRBWXUSTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]-1-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 5-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]carbonyl}-1-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.976126
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.52118003
• LogD (pH = 7.4): -0.48553705
• Log P: -0.47366062
• Molar Refractivity: 88.4915 cm^3
• Polarizability: 32.711273 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.63
• LOG S: -2.5
• Polar Surface Area: 113.42 Å^2
• Rotatable Bonds: 3