3-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-1,3-diazinane-2,4-dione

• ChemBase ID: 597072
• Molecular Formular: C13H16N4O3
• Molecular Mass: 276.29114
• Monoisotopic Mass: 276.12224039
• SMILES: N1(C(=O)NCCC1=O)CC1Oc2c(c(nc(n2)C)C)C1
• Canonical SMILES: Cc1nc2OC(Cc2c(n1)C)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C13H16N4O3/c1-7-10-5-9(20-12(10)16-8(2)15-7)6-17-11(18)3-4-14-13(17)19/h9H,3-6H2,1-2H3,(H,14,19)
• InChIKey: UDQXXTVKLAFGQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 3-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-1,3-diazinane-2,4-dione
• Synonyms: 3-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]dihydropyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.936825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19138724
• LogD (pH = 7.4): 0.23701395
• Log P: 0.23762925
• Molar Refractivity: 70.3679 cm^3
• Polarizability: 26.699045 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.25
• LOG S: -1.46
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 2