N-methyl-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 468409
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H19N5O3/c1-13-10-22(18(26)20-17(13)25)12-16(24)21(2)11-14-4-6-15(7-5-14)23-9-3-8-19-23/h3-10H,11-12H2,1-2H3,(H,20,25,26)
• InChIKey: MECTUAWYGRUEBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: N-methyl-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• Synonyms: N-methyl-2-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.69254935
• LogD (pH = 7.4): 0.69154567
• Log P: 0.69262
• Molar Refractivity: 95.8976 cm^3
• Polarizability: 36.650486 Å^3
• Polar Surface Area: 87.54 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: 0.51
• LOG S: -2.21
• Polar Surface Area: 92.99 Å^2
• Rotatable Bonds: 5