N-[3-(azepan-1-yl)propyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 455016
• Molecular Formular: C16H25N5
• Molecular Mass: 287.4032
• Monoisotopic Mass: 287.21099583
• SMILES: c12c(ncnc1[nH]cc2)N(CCCN1CCCCCC1)C
• Canonical SMILES: CN(c1ncnc2c1cc[nH]2)CCCN1CCCCCC1
• InChI: InChI=1S/C16H25N5/c1-20(9-6-12-21-10-4-2-3-5-11-21)16-14-7-8-17-15(14)18-13-19-16/h7-8,13H,2-6,9-12H2,1H3,(H,17,18,19)
• InChIKey: FEQPDWQYAHNEOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepan-1-yl)propyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[3-(azepan-1-yl)propyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• Synonyms: N-(3-azepan-1-ylpropyl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.589908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2224112
• LogD (pH = 7.4): 0.06797939
• Log P: 2.592
• Molar Refractivity: 88.131 cm^3
• Polarizability: 33.442814 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: 3.59
• LOG S: -3.35
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5