6-methoxy-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidin-4-amine

• ChemBase ID: 761390
• Molecular Formular: C12H17N5O
• Molecular Mass: 247.29628
• Monoisotopic Mass: 247.14331019
• SMILES: c1(cn(nc1)C)C(Nc1ncnc(c1)OC)CC
• Canonical SMILES: CCC(c1cnn(c1)C)Nc1ncnc(c1)OC
• InChI: InChI=1S/C12H17N5O/c1-4-10(9-6-15-17(2)7-9)16-11-5-12(18-3)14-8-13-11/h5-8,10H,4H2,1-3H3,(H,13,14,16)
• InChIKey: CGVMFOUMASDPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.134075
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5630168
• LogD (pH = 7.4): 1.6440483
• Log P: 1.645188
• Molar Refractivity: 82.4651 cm^3
• Polarizability: 25.89454 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -2.59
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 5