4-hydroxy-N-[3-(pyridin-3-yloxy)propyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 416410
• Molecular Formular: C17H16N4O3S
• Molecular Mass: 356.39894
• Monoisotopic Mass: 356.09431139
• SMILES: n1c(c(C(=O)NCCCOc2cnccc2)cnc1c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NCCCOc1cccnc1
• InChI: InChI=1S/C17H16N4O3S/c22-16(19-7-3-8-24-12-4-1-6-18-10-12)13-11-20-15(21-17(13)23)14-5-2-9-25-14/h1-2,4-6,9-11H,3,7-8H2,(H,19,22)(H,20,21,23)
• InChIKey: GIFZOHHNZOBIKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[3-(pyridin-3-yloxy)propyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[3-(pyridin-3-yloxy)propyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-[3-(pyridin-3-yloxy)propyl]-2-(2-thienyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.67703
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.415393
• LogD (pH = 7.4): 2.4845934
• Log P: 2.4858088
• Molar Refractivity: 104.5535 cm^3
• Polarizability: 35.874596 Å^3
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.2
• LOG S: -3.68
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 7