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

• ChemBase ID: 578429
• Molecular Formular: C14H13N5O3S2
• Molecular Mass: 363.41472
• Monoisotopic Mass: 363.0459813
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N1Cc2c(c(=O)[nH]c(n2)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(=O)[nH]1)S(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C14H13N5O3S2/c1-8-15-11-7-19(6-5-9(11)14(20)16-8)24(21,22)12-4-2-3-10-13(12)18-23-17-10/h2-4H,5-7H2,1H3,(H,15,16,20)
• InChIKey: CKIFPCBASSPVIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.221703
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.25685766
• LogD (pH = 7.4): 0.25117853
• Log P: 0.25693122
• Molar Refractivity: 89.5684 cm^3
• Polarizability: 35.143227 Å^3
• Polar Surface Area: 104.62 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: 1.49
• LOG S: -3.12
• Polar Surface Area: 108.91 Å^2
• Rotatable Bonds: 1