2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase ID: 564304
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: c1(=O)n(CC(=O)N(Cc2cscc2)CC2OCCC2)cccn1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)Cn1cccnc1=O
• InChI: InChI=1S/C16H19N3O3S/c20-15(11-18-6-2-5-17-16(18)21)19(9-13-4-8-23-12-13)10-14-3-1-7-22-14/h2,4-6,8,12,14H,1,3,7,9-11H2
• InChIKey: GEXKXDUGHUNBSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-2-(2-oxopyrimidin-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• Synonyms: 2-(2-oxopyrimidin-1(2H)-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.164837
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.61916643
• LogD (pH = 7.4): 0.61916655
• Log P: 0.61916655
• Molar Refractivity: 87.6488 cm^3
• Polarizability: 33.27804 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.06
• LOG S: -2.99
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6