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

• ChemBase ID: 713515
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C17H20N6O2/c1-11-9-12(2)23(17(25)19-11)8-6-18-16(24)14-10-13(20-21-14)15-5-4-7-22(15)3/h4-5,7,9-10H,6,8H2,1-3H3,(H,18,24)(H,20,21)
• InChIKey: ZQSNURCDHHJDHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.376471
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3922091
• LogD (pH = 7.4): 0.38782802
• Log P: 0.39227676
• Molar Refractivity: 96.1973 cm^3
• Polarizability: 36.093063 Å^3
• Polar Surface Area: 95.38 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: -0.85
• LOG S: -2.27
• Polar Surface Area: 97.6 Å^2
• Rotatable Bonds: 5