5-(2-{2-[2-(ethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 779247
• Molecular Formular: C15H17N7O2
• Molecular Mass: 327.34118
• Monoisotopic Mass: 327.14437282
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCn1c(c2cnc(nc2)NCC)ncc1
• Canonical SMILES: CCNc1ncc(cn1)c1nccn1CCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H17N7O2/c1-2-16-14-18-8-11(9-19-14)12-17-4-6-22(12)5-3-10-7-20-15(24)21-13(10)23/h4,6-9H,2-3,5H2,1H3,(H,16,18,19)(H2,20,21,23,24)
• InChIKey: DTHGZWVDWKXECL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{2-[2-(ethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(2-{2-[2-(ethylamino)pyrimidin-5-yl]imidazol-1-yl}ethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-(2-{2-[2-(ethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.012182
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.67166
• LogD (pH = 7.4): -0.2568639
• Log P: -0.24518955
• Molar Refractivity: 99.1586 cm^3
• Polarizability: 32.910812 Å^3
• Polar Surface Area: 113.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.18
• LOG S: -2.74
• Polar Surface Area: 121.35 Å^2
• Rotatable Bonds: 6