2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase ID: 841429
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H22N4O3S/c1-13-9-16(23)21-18(20-13)26-12-17(24)22(11-15-6-4-8-25-15)10-14-5-2-3-7-19-14/h2-3,5,7,9,15H,4,6,8,10-12H2,1H3,(H,20,21,23)
• InChIKey: SCADXYRYEFQXOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• Synonyms: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.703127
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.86290413
• LogD (pH = 7.4): 0.8619697
• Log P: 0.88082993
• Molar Refractivity: 101.1241 cm^3
• Polarizability: 38.628616 Å^3
• Polar Surface Area: 83.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -1.03
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 7