N4-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-N2,6-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 409490
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1c(nc(cc1NCc1c(Oc2c(cccc2C)C)nccc1)C)NC
• Canonical SMILES: CNc1nc(NCc2cccnc2Oc2c(C)cccc2C)cc(n1)C
• InChI: InChI=1S/C20H23N5O/c1-13-7-5-8-14(2)18(13)26-19-16(9-6-10-22-19)12-23-17-11-15(3)24-20(21-4)25-17/h5-11H,12H2,1-4H3,(H2,21,23,24,25)
• InChIKey: DQDNNTGZQCQDAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-N2,6-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-N2,6-dimethylpyrimidine-2,4-diamine
• Synonyms: N~4~-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-N~2~,6-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.014553
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2030647
• LogD (pH = 7.4): 3.3822923
• Log P: 4.0282936
• Molar Refractivity: 107.0533 cm^3
• Polarizability: 38.813885 Å^3
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.68
• LOG S: -4.04
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 6