3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,3-diazinane-2,4-dione

• ChemBase ID: 485862
• Molecular Formular: C11H16N4O2
• Molecular Mass: 236.27034
• Monoisotopic Mass: 236.12732577
• SMILES: N1(C(=O)NCCC1=O)CCCn1c(ncc1)C
• Canonical SMILES: O=C1CCNC(=O)N1CCCn1ccnc1C
• InChI: InChI=1S/C11H16N4O2/c1-9-12-5-8-14(9)6-2-7-15-10(16)3-4-13-11(15)17/h5,8H,2-4,6-7H2,1H3,(H,13,17)
• InChIKey: AXXOKULEVVSABE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 3-[3-(2-methylimidazol-1-yl)propyl]-1,3-diazinane-2,4-dione
• Synonyms: 3-[3-(2-methyl-1H-imidazol-1-yl)propyl]dihydropyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.541946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9124594
• LogD (pH = 7.4): -1.1445535
• Log P: -0.8995803
• Molar Refractivity: 61.8888 cm^3
• Polarizability: 23.545834 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.91
• LOG S: -0.6
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4