1-{3-oxo-3-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 493994
• Molecular Formular: C16H20N6O3
• Molecular Mass: 344.3684
• Monoisotopic Mass: 344.15968853
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H20N6O3/c23-13-3-9-22(16(25)19-13)10-4-14(24)20-7-2-8-21(12-11-20)15-17-5-1-6-18-15/h1,3,5-6,9H,2,4,7-8,10-12H2,(H,19,23,25)
• InChIKey: LPVPIAJEYOTWSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-oxo-3-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{3-oxo-3-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]propyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-[3-oxo-3-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7249407
• LogD (pH = 7.4): -0.724623
• Log P: -0.72273415
• Molar Refractivity: 91.2899 cm^3
• Polarizability: 33.804844 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.35
• LOG S: -2.72
• Polar Surface Area: 104.19 Å^2
• Rotatable Bonds: 4