N4-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine

• ChemBase ID: 746834
• Molecular Formular: C14H22N6O
• Molecular Mass: 290.36408
• Monoisotopic Mass: 290.18550935
• SMILES: n1c(nc(c(c1NCc1n[nH]c(c1)COC)C)C)N(C)C
• Canonical SMILES: COCc1[nH]nc(c1)CNc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C14H22N6O/c1-9-10(2)16-14(20(3)4)17-13(9)15-7-11-6-12(8-21-5)19-18-11/h6H,7-8H2,1-5H3,(H,18,19)(H,15,16,17)
• InChIKey: MSTKJMUWJAIRGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine
• Synonyms: N~4~-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N~2~,N~2~,5,6-tetramethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.779559
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.2340115
• LogD (pH = 7.4): 1.0856336
• Log P: 1.4544994
• Molar Refractivity: 86.4593 cm^3
• Polarizability: 30.655066 Å^3
• Polar Surface Area: 78.96 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: 1.68
• LOG S: -2.75
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 6