7-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 360713
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCC2(C1)CC(=O)NC2=O)N
• InChI: InChI=1S/C15H19N5O2/c1-3-4-10-9(2)17-14(16)19-12(10)20-6-5-15(8-20)7-11(21)18-13(15)22/h3H,1,4-8H2,2H3,(H2,16,17,19)(H,18,21,22)
• InChIKey: OQWJREQDYFWNJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-(5-allyl-2-amino-6-methylpyrimidin-4-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.11262
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0948809
• LogD (pH = 7.4): 0.13656406
• Log P: 0.70183986
• Molar Refractivity: 84.1283 cm^3
• Polarizability: 30.618586 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.56
• LOG S: -2.31
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 3