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

• ChemBase ID: 343950
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H19N5O2S/c1-10-8-11(2)22(17(24)19-10)7-6-18-16(23)14-9-13(20-21-14)15-5-4-12(3)25-15/h4-5,8-9H,6-7H2,1-3H3,(H,18,23)(H,20,21)
• InChIKey: PZPRVSNNRNHYSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.99362
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5915834
• LogD (pH = 7.4): 1.5810632
• Log P: 1.5917243
• Molar Refractivity: 98.6105 cm^3
• Polarizability: 37.070286 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: 0.3
• LOG S: -3.37
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5