1,3-dimethyl-7-{2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]ethyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 840448
• Molecular Formular: C17H21N7O3
• Molecular Mass: 371.39374
• Monoisotopic Mass: 371.17058757
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CCn1c(=O)cc(cn1)N1CCCC1
• Canonical SMILES: O=c1cc(cnn1CCn1cnc2c1c(=O)n(C)c(=O)n2C)N1CCCC1
• InChI: InChI=1S/C17H21N7O3/c1-20-15-14(16(26)21(2)17(20)27)23(11-18-15)7-8-24-13(25)9-12(10-19-24)22-5-3-4-6-22/h9-11H,3-8H2,1-2H3
• InChIKey: AIOACIKIHWBQHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-7-{2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]ethyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1,3-dimethyl-7-{2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]ethyl}purine-2,6-dione
• Synonyms: 1,3-dimethyl-7-[2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)ethyl]-3,7-dihydro-1H-purine-2,6-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7090471
• LogD (pH = 7.4): -0.70904666
• Log P: -0.70904666
• Molar Refractivity: 99.955 cm^3
• Polarizability: 35.903584 Å^3
• Polar Surface Area: 94.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.02
• LOG S: -3.24
• Polar Surface Area: 99.95 Å^2
• Rotatable Bonds: 4