N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 479554
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: c1(n(ncc1)C)C(NC(=O)c1oc(cc1)CSc1ncccn1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C17H19N5O3S/c1-22-14(6-9-20-22)13(10-24-2)21-16(23)15-5-4-12(25-15)11-26-17-18-7-3-8-19-17/h3-9,13H,10-11H2,1-2H3,(H,21,23)
• InChIKey: YVIDZBFXTQKCIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.978305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9610467
• LogD (pH = 7.4): 0.96121407
• Log P: 0.9612163
• Molar Refractivity: 110.5937 cm^3
• Polarizability: 37.199966 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.17
• LOG S: -3.38
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 8