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

• ChemBase ID: 857156
• Molecular Formular: C21H18N6O
• Molecular Mass: 370.40722
• Monoisotopic Mass: 370.15420923
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1ccncc1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H18N6O/c1-26(15-16-3-5-19(6-4-16)27-12-2-9-25-27)21(28)18-13-23-20(24-14-18)17-7-10-22-11-8-17/h2-14H,15H2,1H3
• InChIKey: UWKUCRWXVQBDJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1312838
• LogD (pH = 7.4): 2.13326
• Log P: 2.1332853
• Molar Refractivity: 117.8226 cm^3
• Polarizability: 41.11143 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.94
• LOG S: -2.7
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5