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

• ChemBase ID: 685582
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)NCCc2cc(=O)[nH]cn2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)NCCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C19H21N5O2/c1-13-8-14(2)24(23-13)11-15-4-3-5-16(9-15)19(26)20-7-6-17-10-18(25)22-12-21-17/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,20,26)(H,21,22,25)
• InChIKey: XGQCXSKMVMVMNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.431182
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7038946
• LogD (pH = 7.4): 0.7031456
• Log P: 0.7067437
• Molar Refractivity: 112.1164 cm^3
• Polarizability: 36.874653 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.05
• LOG S: -3.03
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 6