N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 827288
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c12c(N(Cc3c(c(c(cn3)C)OC)C)C)ncnc1[nH]cc2
• Canonical SMILES: COc1c(C)cnc(c1C)CN(c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C16H19N5O/c1-10-7-18-13(11(2)14(10)22-4)8-21(3)16-12-5-6-17-15(12)19-9-20-16/h5-7,9H,8H2,1-4H3,(H,17,19,20)
• InChIKey: ZYMQBNXIIHYNME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• Synonyms: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.561327
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.25642994
• LogD (pH = 7.4): 2.431255
• Log P: 2.675905
• Molar Refractivity: 86.9826 cm^3
• Polarizability: 32.641655 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -3.89
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4