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

• ChemBase ID: 473481
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: c12c(ncnc1[nH]cc2)N(CCC1OCCCC1)C
• Canonical SMILES: CN(c1ncnc2c1cc[nH]2)CCC1CCCCO1
• InChI: InChI=1S/C14H20N4O/c1-18(8-6-11-4-2-3-9-19-11)14-12-5-7-15-13(12)16-10-17-14/h5,7,10-11H,2-4,6,8-9H2,1H3,(H,15,16,17)
• InChIKey: VEBSECVWZXMVMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.566121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.62625635
• LogD (pH = 7.4): 1.9384065
• Log P: 2.1415784
• Molar Refractivity: 76.2246 cm^3
• Polarizability: 28.913792 Å^3
• Polar Surface Area: 54.04 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: 2.52
• LOG S: -3.25
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4