4-methyl-2-(propan-2-yl)-6-(1H-pyrazol-4-yl)pyrimidine

• ChemBase ID: 833149
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: n1c(nc(cc1c1c[nH]nc1)C)C(C)C
• Canonical SMILES: Cc1nc(nc(c1)c1c[nH]nc1)C(C)C
• InChI: InChI=1S/C11H14N4/c1-7(2)11-14-8(3)4-10(15-11)9-5-12-13-6-9/h4-7H,1-3H3,(H,12,13)
• InChIKey: QNYBQVWBCKIUSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(propan-2-yl)-6-(1H-pyrazol-4-yl)pyrimidine
• IUPAC Traditional name: 2-isopropyl-4-methyl-6-(1H-pyrazol-4-yl)pyrimidine
• Synonyms: 2-isopropyl-4-methyl-6-(1H-pyrazol-4-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.987826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2913427
• LogD (pH = 7.4): 2.2922664
• Log P: 2.2922895
• Molar Refractivity: 59.5912 cm^3
• Polarizability: 23.527397 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.03
• LOG S: -2.41
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2