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

• ChemBase ID: 723290
• Molecular Formular: C14H15N5
• Molecular Mass: 253.3024
• Monoisotopic Mass: 253.13274551
• SMILES: c12c(ncnc1[nH]cc2)N(CCc1ccncc1)C
• Canonical SMILES: CN(c1ncnc2c1cc[nH]2)CCc1ccncc1
• InChI: InChI=1S/C14H15N5/c1-19(9-5-11-2-6-15-7-3-11)14-12-4-8-16-13(12)17-10-18-14/h2-4,6-8,10H,5,9H2,1H3,(H,16,17,18)
• InChIKey: SBOKVVINAPKSLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(pyridin-4-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-methyl-N-[2-(pyridin-4-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• Synonyms: N-methyl-N-(2-pyridin-4-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.565986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20969914
• LogD (pH = 7.4): 1.8055267
• Log P: 2.0139227
• Molar Refractivity: 75.7142 cm^3
• Polarizability: 28.363388 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.91
• LOG S: -1.38
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4