N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 845762
• Molecular Formular: C20H16N6O
• Molecular Mass: 356.38064
• Monoisotopic Mass: 356.13855916
• SMILES: n1(nccc1)c1ccc(CNC(=O)c2cnc(nc2)c2cnccc2)cc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H16N6O/c27-20(17-13-22-19(23-14-17)16-3-1-8-21-12-16)24-11-15-4-6-18(7-5-15)26-10-2-9-25-26/h1-10,12-14H,11H2,(H,24,27)
• InChIKey: RUGDPEJJFRUMDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[4-(pyrazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[4-(1H-pyrazol-1-yl)benzyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.108019
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.889321
• LogD (pH = 7.4): 1.897591
• Log P: 1.8976984
• Molar Refractivity: 112.9259 cm^3
• Polarizability: 39.26964 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.87
• LOG S: -3.4
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5