4-methoxy-6-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 737521
• Molecular Formular: C9H11N5O
• Molecular Mass: 205.21654
• Monoisotopic Mass: 205.09636
• SMILES: c1(c2nc(nc(c2)OC)N)cn(nc1)C
• Canonical SMILES: COc1nc(N)nc(c1)c1cnn(c1)C
• InChI: InChI=1S/C9H11N5O/c1-14-5-6(4-11-14)7-3-8(15-2)13-9(10)12-7/h3-5H,1-2H3,(H2,10,12,13)
• InChIKey: NSHROHXSBWGYIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-methoxy-6-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: 4-methoxy-6-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.7971952
• Log P: 0.7973175
• Molar Refractivity: 67.813 cm^3
• Polarizability: 21.726847 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.997462
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.78770673

供应商提供(Chembridge)

• Log P: 1.04
• LOG S: -1.58
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1