7-{[2-(benzylamino)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 639319
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: C12(C(=O)NC(=O)C1)CN(Cc1cnc(nc1)NCc1ccccc1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C19H21N5O2/c25-16-8-19(17(26)23-16)6-7-24(13-19)12-15-10-21-18(22-11-15)20-9-14-4-2-1-3-5-14/h1-5,10-11H,6-9,12-13H2,(H,20,21,22)(H,23,25,26)
• InChIKey: JLZDNKVTKJVGMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[2-(benzylamino)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-{[2-(benzylamino)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-{[2-(benzylamino)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.132209
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1186543
• LogD (pH = 7.4): -0.36528158
• Log P: 0.58468777
• Molar Refractivity: 99.1561 cm^3
• Polarizability: 37.20047 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.77
• LOG S: -3.33
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5