3-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1,3-diazinane-2,4-dione

• ChemBase ID: 532033
• Molecular Formular: C14H14N4O3
• Molecular Mass: 286.28596
• Monoisotopic Mass: 286.10659033
• SMILES: N1(C(=O)NCCC1=O)Cc1nc2n(c(=O)c1)cccc2C
• Canonical SMILES: O=C1CCNC(=O)N1Cc1cc(=O)n2c(n1)c(C)ccc2
• InChI: InChI=1S/C14H14N4O3/c1-9-3-2-6-17-12(20)7-10(16-13(9)17)8-18-11(19)4-5-15-14(18)21/h2-3,6-7H,4-5,8H2,1H3,(H,15,21)
• InChIKey: MIMCBZXWKMANQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 3-({9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-1,3-diazinane-2,4-dione
• Synonyms: 3-[(9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]dihydropyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.447941
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38217607
• LogD (pH = 7.4): -0.38217548
• Log P: -0.3821751
• Molar Refractivity: 77.0299 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