3,7-dimethyl-8-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 578880
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c12c(n(c(n1)c1cc(C(N3CCCC3)C)ccc1)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CC(c1cccc(c1)c1nc2c(n1C)c(=O)[nH]c(=O)n2C)N1CCCC1
• InChI: InChI=1S/C19H23N5O2/c1-12(24-9-4-5-10-24)13-7-6-8-14(11-13)16-20-17-15(22(16)2)18(25)21-19(26)23(17)3/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,21,25,26)
• InChIKey: YIBMCNSWUNXCPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-8-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3,7-dimethyl-8-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-purine-2,6-dione
• Synonyms: 3,7-dimethyl-8-[3-(1-pyrrolidin-1-ylethyl)phenyl]-3,7-dihydro-1H-purine-2,6-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.094284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3585817
• LogD (pH = 7.4): -0.056651726
• Log P: 1.2460791
• Molar Refractivity: 110.5386 cm^3
• Polarizability: 38.01053 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.3
• LOG S: -3.34
• Polar Surface Area: 75.92 Å^2
• Rotatable Bonds: 3