4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]benzamide

• ChemBase ID: 316028
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2nc(cc(n2)C)C)cc1
• Canonical SMILES: Cc1nc(CNC(=O)c2ccc(cc2)n2nc(cc2C)C)nc(c1)C
• InChI: InChI=1S/C19H21N5O/c1-12-9-13(2)22-18(21-12)11-20-19(25)16-5-7-17(8-6-16)24-15(4)10-14(3)23-24/h5-10H,11H2,1-4H3,(H,20,25)
• InChIKey: VPXURYVUMAJOBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]benzamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]benzamide
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.110729
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0036006
• LogD (pH = 7.4): 2.0051968
• Log P: 2.005217
• Molar Refractivity: 98.1066 cm^3
• Polarizability: 36.931698 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -3.75
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4