N6-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-9H-purine-2,6-diamine

• ChemBase ID: 596169
• Molecular Formular: C11H14N8
• Molecular Mass: 258.28246
• Monoisotopic Mass: 258.13414249
• SMILES: n1c2c(c(nc1N)NCc1c(n(nc1)C)C)nc[nH]2
• Canonical SMILES: Nc1nc(NCc2cnn(c2C)C)c2c(n1)[nH]cn2
• InChI: InChI=1S/C11H14N8/c1-6-7(4-16-19(6)2)3-13-9-8-10(15-5-14-8)18-11(12)17-9/h4-5H,3H2,1-2H3,(H4,12,13,14,15,17,18)
• InChIKey: VQABGKBOYIQTHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-9H-purine-2,6-diamine
• IUPAC Traditional name: N6-[(1,5-dimethylpyrazol-4-yl)methyl]-9H-purine-2,6-diamine
• Synonyms: N~6~-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-9H-purine-2,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.732765
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.02816004
• LogD (pH = 7.4): -0.029382115
• Log P: -0.027554082
• Molar Refractivity: 85.4048 cm^3
• Polarizability: 26.26563 Å^3
• Polar Surface Area: 110.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.53
• LOG S: -1.54
• Polar Surface Area: 110.33 Å^2
• Rotatable Bonds: 3