3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,3-diazinane-2,4-dione

• ChemBase ID: 431560
• Molecular Formular: C13H14N4O2
• Molecular Mass: 258.27586
• Monoisotopic Mass: 258.11167571
• SMILES: N1(C(=O)NCCC1=O)Cc1nc2n(c1)ccc(c2)C
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C13H14N4O2/c1-9-3-5-16-7-10(15-11(16)6-9)8-17-12(18)2-4-14-13(17)19/h3,5-7H,2,4,8H2,1H3,(H,14,19)
• InChIKey: UKAAHLKYGORIHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,3-diazinane-2,4-dione
• Synonyms: 3-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]dihydropyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.430375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4281429
• LogD (pH = 7.4): 0.10162244
• Log P: 0.11613834
• Molar Refractivity: 69.6522 cm^3
• Polarizability: 25.98282 Å^3
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.72
• LOG S: -1.78
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 2