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

• ChemBase ID: 633939
• Molecular Formular: C17H18N4O4S
• Molecular Mass: 374.41422
• Monoisotopic Mass: 374.10487608
• SMILES: S(=O)(=O)(c1oc2c(c1)cccc2)N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1
• Canonical SMILES: CN(c1[nH]c(=O)c2c(n1)CN(CC2)S(=O)(=O)c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C17H18N4O4S/c1-20(2)17-18-13-10-21(8-7-12(13)16(22)19-17)26(23,24)15-9-11-5-3-4-6-14(11)25-15/h3-6,9H,7-8,10H2,1-2H3,(H,18,19,22)
• InChIKey: VOIGAVCNAXRBRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.005732
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.60476214
• LogD (pH = 7.4): 0.615209
• Log P: 0.62492317
• Molar Refractivity: 96.0485 cm^3
• Polarizability: 37.979107 Å^3
• Polar Surface Area: 95.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.71
• LOG S: -3.39
• Polar Surface Area: 99.51 Å^2
• Rotatable Bonds: 2