N-[(2,3-dimethoxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 657041
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: c12c(ncnc1NCc1c(c(OC)ccc1)OC)[nH]cc2
• Canonical SMILES: COc1c(cccc1OC)CNc1ncnc2c1cc[nH]2
• InChI: InChI=1S/C15H16N4O2/c1-20-12-5-3-4-10(13(12)21-2)8-17-15-11-6-7-16-14(11)18-9-19-15/h3-7,9H,8H2,1-2H3,(H2,16,17,18,19)
• InChIKey: BBIZWZDSYQVMIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethoxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(2,3-dimethoxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• Synonyms: N-(2,3-dimethoxybenzyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.589422
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4327797
• LogD (pH = 7.4): 1.761739
• Log P: 1.9923258
• Molar Refractivity: 81.8077 cm^3
• Polarizability: 30.688147 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.32
• LOG S: -3.26
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 5