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

• ChemBase ID: 856117
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N(Cc1cc(n[nH]1)c1ccccc1)C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)c1ccccc1)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H19N5O3/c1-22(16(24)8-13-10-19-18(26)23(2)17(13)25)11-14-9-15(21-20-14)12-6-4-3-5-7-12/h3-7,9-10H,8,11H2,1-2H3,(H,19,26)(H,20,21)
• InChIKey: KCALJJDWJSRZJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide
• IUPAC Traditional name: N-methyl-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]acetamide
• Synonyms: N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5579
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5102727
• LogD (pH = 7.4): 0.5101059
• Log P: 0.5104059
• Molar Refractivity: 96.0468 cm^3
• Polarizability: 37.316082 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -2.77
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 5