3-{2-[2-(furan-2-yl)azepan-1-yl]-2-oxoethyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 781776
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)N1C(c2occc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C18H19N3O3S/c22-16(11-20-12-19-13-7-10-25-17(13)18(20)23)21-8-3-1-2-5-14(21)15-6-4-9-24-15/h4,6-7,9-10,12,14H,1-3,5,8,11H2
• InChIKey: QQVHVUOHIUXWOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(furan-2-yl)azepan-1-yl]-2-oxoethyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-{2-[2-(furan-2-yl)azepan-1-yl]-2-oxoethyl}thieno[3,2-d]pyrimidin-4-one
• Synonyms: 3-{2-[2-(2-furyl)-1-azepanyl]-2-oxoethyl}thieno[3,2-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.137508
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1190572
• LogD (pH = 7.4): 2.119113
• Log P: 2.1191137
• Molar Refractivity: 95.8029 cm^3
• Polarizability: 35.39725 Å^3
• Polar Surface Area: 66.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.29
• LOG S: -3.76
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 3