N-[(2,3-dimethoxyphenyl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase ID: 408844
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c12c(N3CCC(NCc4c(c(OC)ccc4)OC)CC3)ncnc1[nH]cn2
• Canonical SMILES: COc1c(CNC2CCN(CC2)c2ncnc3c2nc[nH]3)cccc1OC
• InChI: InChI=1S/C19H24N6O2/c1-26-15-5-3-4-13(17(15)27-2)10-20-14-6-8-25(9-7-14)19-16-18(22-11-21-16)23-12-24-19/h3-5,11-12,14,20H,6-10H2,1-2H3,(H,21,22,23,24)
• InChIKey: ODWSLUGESDIUQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethoxyphenyl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC Traditional name: N-[(2,3-dimethoxyphenyl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine
• Synonyms: N-(2,3-dimethoxybenzyl)-1-(9H-purin-6-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.902879
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.714528
• LogD (pH = 7.4): -0.17501928
• Log P: 1.0890344
• Molar Refractivity: 104.0229 cm^3
• Polarizability: 39.816174 Å^3
• Polar Surface Area: 88.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.39
• LOG S: -2.92
• Polar Surface Area: 88.19 Å^2
• Rotatable Bonds: 6