N'-[(1E)-(2,3-dimethoxyphenyl)methylidene]-3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)propanehydrazide hydrochloride

• ChemBase ID: 225553
• Molecular Formular: C19H23ClN6O5
• Molecular Mass: 450.87612
• Monoisotopic Mass: 450.14184555
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CCC(=O)N/N=C/c1c(c(OC)ccc1)OC.Cl
• Canonical SMILES: COc1c(/C=N/NC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)cccc1OC.Cl
• InChI: InChI=1S/C19H22N6O5.ClH/c1-23-17-15(18(27)24(2)19(23)28)25(11-20-17)9-8-14(26)22-21-10-12-6-5-7-13(29-3)16(12)30-4;/h5-7,10-11H,8-9H2,1-4H3,(H,22,26);1H/b21-10+
• InChIKey: GYEFTYHNFMTUAO-FYEZMLSJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1E)-(2,3-dimethoxyphenyl)methylidene]-3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)propanehydrazide hydrochloride
• IUPAC Traditional name: N'-[(1E)-(2,3-dimethoxyphenyl)methylidene]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanehydrazide hydrochloride

Database IDs

• PubChem SID: 164281463
• PubChem CID: 71753341

CALCULATED PROPERTIES

• Acid pKa: 11.829832
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.18630269
• LogD (pH = 7.4): 0.1862995
• Log P: 0.18631394
• Molar Refractivity: 108.4629 cm^3
• Polarizability: 40.047222 Å^3
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Z/E (3:1)
• Classification: Derivatives & analogs of Natural Compounds