4-(2,6-dimethylpyridin-3-yl)-2-(1H-pyrazol-4-yl)pyrimidine

• ChemBase ID: 647551
• Molecular Formular: C14H13N5
• Molecular Mass: 251.28652
• Monoisotopic Mass: 251.11709544
• SMILES: n1c(c2c[nH]nc2)nccc1c1c(nc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)c1c[nH]nc1
• InChI: InChI=1S/C14H13N5/c1-9-3-4-12(10(2)18-9)13-5-6-15-14(19-13)11-7-16-17-8-11/h3-8H,1-2H3,(H,16,17)
• InChIKey: MSZXTOFRAUVIQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-dimethylpyridin-3-yl)-2-(1H-pyrazol-4-yl)pyrimidine
• IUPAC Traditional name: 4-(2,6-dimethylpyridin-3-yl)-2-(1H-pyrazol-4-yl)pyrimidine
• Synonyms: 4-(2,6-dimethylpyridin-3-yl)-2-(1H-pyrazol-4-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.172481
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4280945
• LogD (pH = 7.4): 1.9047799
• Log P: 1.9169583
• Molar Refractivity: 83.6111 cm^3
• Polarizability: 29.247435 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -2.93
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 2