N-({2-[(dimethylamino)methyl]phenyl}methyl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 433271
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: c12c(N(Cc3c(CN(C)C)cccc3)C)ncnc1[nH]cc2
• Canonical SMILES: CN(Cc1ccccc1CN(c1ncnc2c1cc[nH]2)C)C
• InChI: InChI=1S/C17H21N5/c1-21(2)10-13-6-4-5-7-14(13)11-22(3)17-15-8-9-18-16(15)19-12-20-17/h4-9,12H,10-11H2,1-3H3,(H,18,19,20)
• InChIKey: SRMPPTVJNKCIJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[(dimethylamino)methyl]phenyl}methyl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-({2-[(dimethylamino)methyl]phenyl}methyl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• Synonyms: N-{2-[(dimethylamino)methyl]benzyl}-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.564901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7382584
• LogD (pH = 7.4): 1.2161969
• Log P: 2.8843307
• Molar Refractivity: 91.6588 cm^3
• Polarizability: 34.566853 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -2.79
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5