5-(methoxymethyl)-N-[3-(methylsulfanyl)propyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 607848
• Molecular Formular: C18H21N5O2S2
• Molecular Mass: 403.52164
• Monoisotopic Mass: 403.11366694
• SMILES: n1(c(c(cn1)C(=O)NCCCSC)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCCCSC
• InChI: InChI=1S/C18H21N5O2S2/c1-25-12-15-13(17(24)19-7-4-9-26-2)11-21-23(15)18-20-8-6-14(22-18)16-5-3-10-27-16/h3,5-6,8,10-11H,4,7,9,12H2,1-2H3,(H,19,24)
• InChIKey: PLRUAVQKLNDEBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-N-[3-(methylsulfanyl)propyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-(methoxymethyl)-N-[3-(methylsulfanyl)propyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• Synonyms: 5-(methoxymethyl)-N-[3-(methylthio)propyl]-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.041916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5028927
• LogD (pH = 7.4): 2.5028934
• Log P: 2.5028942
• Molar Refractivity: 109.9411 cm^3
• Polarizability: 42.22146 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.2
• LOG S: -5.68
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7