N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase ID: 575486
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: N(C(=O)CSc1ncccn1)(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)CSc1ncccn1)Cc1ccco1)CO
• InChI: InChI=1S/C15H19N3O3S/c1-2-12(10-19)18(9-13-5-3-8-21-13)14(20)11-22-15-16-6-4-7-17-15/h3-8,12,19H,2,9-11H2,1H3
• InChIKey: YNEAAHRCRAMIBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-2-(pyrimidin-2-ylsulfanyl)acetamide
• Synonyms: N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-2-(pyrimidin-2-ylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0940695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1974483
• LogD (pH = 7.4): 1.1975119
• Log P: 1.1975127
• Molar Refractivity: 85.5136 cm^3
• Polarizability: 32.829514 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.34
• LOG S: -2.69
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 8