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

• ChemBase ID: 384265
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C18H19N5O2/c1-12-11-13(2)23(18(25)21-12)10-9-19-17(24)15-5-3-14(4-6-15)16-7-8-20-22-16/h3-8,11H,9-10H2,1-2H3,(H,19,24)(H,20,22)
• InChIKey: DYDFWQONCRCCJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.372556
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.248565
• LogD (pH = 7.4): 1.2487124
• Log P: 1.2487143
• Molar Refractivity: 96.7868 cm^3
• Polarizability: 36.61191 Å^3
• Polar Surface Area: 90.45 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: 0.43
• LOG S: -2.03
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5