6-[2-(furan-2-yl)azepane-1-carbonyl]-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 557399
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: c12c(sc(c1C)C(=O)N1C(c3occc3)CCCCC1)ncn(c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)n(cn2)C)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C19H21N3O3S/c1-12-15-17(20-11-21(2)18(15)23)26-16(12)19(24)22-9-5-3-4-7-13(22)14-8-6-10-25-14/h6,8,10-11,13H,3-5,7,9H2,1-2H3
• InChIKey: YWEPSCGEIXLZHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(furan-2-yl)azepane-1-carbonyl]-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 6-[2-(furan-2-yl)azepane-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 6-{[2-(2-furyl)azepan-1-yl]carbonyl}-3,5-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9781027
• LogD (pH = 7.4): 2.9781303
• Log P: 2.9781306
• Molar Refractivity: 101.1756 cm^3
• Polarizability: 36.96155 Å^3
• Polar Surface Area: 66.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.26
• LOG S: -3.84
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 2