7-[1-(benzenesulfonyl)cyclopropanecarbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 325108
• Molecular Formular: C17H17N3O4S
• Molecular Mass: 359.39958
• Monoisotopic Mass: 359.09397704
• SMILES: C1(S(=O)(=O)c2ccccc2)(C(=O)N2Cc3c(c(=O)[nH]cn3)CC2)CC1
• Canonical SMILES: O=C(C1(CC1)S(=O)(=O)c1ccccc1)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C17H17N3O4S/c21-15-13-6-9-20(10-14(13)18-11-19-15)16(22)17(7-8-17)25(23,24)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,18,19,21)
• InChIKey: UTDGXTFGSRWXLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[1-(benzenesulfonyl)cyclopropanecarbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-[1-(benzenesulfonyl)cyclopropanecarbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-{[1-(phenylsulfonyl)cyclopropyl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.365082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.12014508
• LogD (pH = 7.4): 0.1160564
• Log P: 0.12020128
• Molar Refractivity: 91.35 cm^3
• Polarizability: 35.51119 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.41
• LOG S: -2.78
• Polar Surface Area: 100.2 Å^2
• Rotatable Bonds: 3