2-tert-butyl-6-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase ID: 480664
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H19N3O3S/c1-17(2,3)16-18-6-10-7-20(8-11(10)19-16)15(21)14-13-12(9-24-14)22-4-5-23-13/h6,9H,4-5,7-8H2,1-3H3
• InChIKey: HXJDUZOVPRKQKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-6-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 2-tert-butyl-6-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 2-tert-butyl-6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5670216
• LogD (pH = 7.4): 2.567057
• Log P: 2.5670574
• Molar Refractivity: 90.4132 cm^3
• Polarizability: 34.240593 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.78
• LOG S: -3.24
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 2