3-({7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1,3-diazinane-2,4-dione

• ChemBase ID: 715816
• Molecular Formular: C14H14N4O3
• Molecular Mass: 286.28596
• Monoisotopic Mass: 286.10659033
• SMILES: n12c(nc(cc1=O)CN1C(=O)NCCC1=O)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)c(=O)cc(n2)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C14H14N4O3/c1-9-2-3-11-16-10(6-13(20)17(11)7-9)8-18-12(19)4-5-15-14(18)21/h2-3,6-7H,4-5,8H2,1H3,(H,15,21)
• InChIKey: ICXBQXNZMWJZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.283068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.53436565
• LogD (pH = 7.4): -0.5343649
• Log P: -0.5343643
• Molar Refractivity: 76.9548 cm^3
• Polarizability: 28.03163 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.95
• LOG S: -1.79
• Polar Surface Area: 83.78 Å^2
• Rotatable Bonds: 2