7-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 537567
• Molecular Formular: C15H15N3O5S
• Molecular Mass: 349.3617
• Monoisotopic Mass: 349.0732416
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]cn2)CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=c1[nH]cnc2c1CCN(C2)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H15N3O5S/c19-15-11-3-4-18(8-12(11)16-9-17-15)24(20,21)10-1-2-13-14(7-10)23-6-5-22-13/h1-2,7,9H,3-6,8H2,(H,16,17,19)
• InChIKey: WWGAGYMTJZMWTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.364621
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.42231798
• LogD (pH = 7.4): -0.4264132
• Log P: -0.422264
• Molar Refractivity: 85.5529 cm^3
• Polarizability: 33.17189 Å^3
• Polar Surface Area: 97.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.83
• LOG S: -3.31
• Polar Surface Area: 101.59 Å^2
• Rotatable Bonds: 1