2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 706394
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H21N5O2/c1-13-17(19(26)22-14(2)21-13)11-18(25)23(3)12-15-5-7-16(8-6-15)24-10-4-9-20-24/h4-10H,11-12H2,1-3H3,(H,21,22,26)
• InChIKey: FUSJZNWDSJJFJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.21718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6634063
• LogD (pH = 7.4): 0.65775377
• Log P: 0.6635673
• Molar Refractivity: 100.3822 cm^3
• Polarizability: 37.99066 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.72
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 5