5-methyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 401704
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: c12c(c(c(s1)C(=O)NCC1Cc3c(OCC1)cccc3)C)c(=O)[nH]cn2
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]cn2)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H19N3O3S/c1-11-15-17(23)21-10-22-19(15)26-16(11)18(24)20-9-12-6-7-25-14-5-3-2-4-13(14)8-12/h2-5,10,12H,6-9H2,1H3,(H,20,24)(H,21,22,23)
• InChIKey: OKZNWCFWYGKXDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 5-methyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 5-methyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.789443
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.58278
• LogD (pH = 7.4): 2.5812657
• Log P: 2.5828285
• Molar Refractivity: 101.1373 cm^3
• Polarizability: 37.070553 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.75
• LOG S: -4.24
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 3