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

• ChemBase ID: 491363
• Molecular Formular: C13H12ClN3O3S
• Molecular Mass: 325.77068
• Monoisotopic Mass: 325.02878994
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]cn2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C13H12ClN3O3S/c14-9-1-3-10(4-2-9)21(19,20)17-6-5-11-12(7-17)15-8-16-13(11)18/h1-4,8H,5-7H2,(H,15,16,18)
• InChIKey: UHWCCQMIYXECHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-chlorobenzenesulfonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-(4-chlorobenzenesulfonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-[(4-chlorophenyl)sulfonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.364621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6685945
• LogD (pH = 7.4): 0.6644989
• Log P: 0.6686481
• Molar Refractivity: 79.4003 cm^3
• Polarizability: 30.717138 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -3.27
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 1