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

• ChemBase ID: 563258
• Molecular Formular: C12H15N5
• Molecular Mass: 229.281
• Monoisotopic Mass: 229.13274551
• SMILES: c1(nc(c2c[nH]nc2)cc(n1)C)N1CCCC1
• Canonical SMILES: Cc1nc(nc(c1)c1c[nH]nc1)N1CCCC1
• InChI: InChI=1S/C12H15N5/c1-9-6-11(10-7-13-14-8-10)16-12(15-9)17-4-2-3-5-17/h6-8H,2-5H2,1H3,(H,13,14)
• InChIKey: CMXVNQAVOYNPEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.916902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7023671
• LogD (pH = 7.4): 1.7108699
• Log P: 1.7109927
• Molar Refractivity: 67.681 cm^3
• Polarizability: 25.8447 Å^3
• Polar Surface Area: 57.7 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: 2.14
• LOG S: -2.7
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 2