5-({[1-(9H-purin-6-yl)piperidin-4-yl]amino}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 697495
• Molecular Formular: C15H18N8O2
• Molecular Mass: 342.35582
• Monoisotopic Mass: 342.15527186
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNC1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H18N8O2/c24-14-9(6-17-15(25)22-14)5-16-10-1-3-23(4-2-10)13-11-12(19-7-18-11)20-8-21-13/h6-8,10,16H,1-5H2,(H2,17,22,24,25)(H,18,19,20,21)
• InChIKey: DLJKJTQHWIJDKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[1-(9H-purin-6-yl)piperidin-4-yl]amino}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-({[1-(9H-purin-6-yl)piperidin-4-yl]amino}methyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-({[1-(9H-purin-6-yl)piperidin-4-yl]amino}methyl)pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.550837
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.3289247
• LogD (pH = 7.4): -2.763801
• Log P: -1.6105697
• Molar Refractivity: 90.3237 cm^3
• Polarizability: 34.06791 Å^3
• Polar Surface Area: 127.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: 0.35
• LOG S: -3.31
• Polar Surface Area: 135.45 Å^2
• Rotatable Bonds: 4