N2-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase ID: 708231
• Molecular Formular: C14H22N6O
• Molecular Mass: 290.36408
• Monoisotopic Mass: 290.18550935
• SMILES: n1c(c(cnc1NC(c1n(ncc1)C)COC)C)N(C)C
• Canonical SMILES: COCC(c1ccnn1C)Nc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C14H22N6O/c1-10-8-15-14(18-13(10)19(2)3)17-11(9-21-5)12-6-7-16-20(12)4/h6-8,11H,9H2,1-5H3,(H,15,17,18)
• InChIKey: VSNDBGWCICEHHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.454313
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.38224405
• LogD (pH = 7.4): 1.4006429
• Log P: 1.5023482
• Molar Refractivity: 96.7526 cm^3
• Polarizability: 30.6562 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -2.29
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 6