7-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}sulfonyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 510100
• Molecular Formular: C13H12ClN5O3S2
• Molecular Mass: 385.84908
• Monoisotopic Mass: 385.00700895
• SMILES: c1(S(=O)(=O)N2Cc3c(c(=O)[nH]c(n3)C)CC2)n2c(nc1Cl)scc2
• Canonical SMILES: Clc1nc2n(c1S(=O)(=O)N1CCc3c(C1)nc([nH]c3=O)C)ccs2
• InChI: InChI=1S/C13H12ClN5O3S2/c1-7-15-9-6-18(3-2-8(9)11(20)16-7)24(21,22)12-10(14)17-13-19(12)4-5-23-13/h4-5H,2-3,6H2,1H3,(H,15,16,20)
• InChIKey: WYXFURKXDYOJPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}sulfonyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-{6-chloroimidazo[2,1-b][1,3]thiazol-5-ylsulfonyl}-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.971703
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15331054
• LogD (pH = 7.4): -0.16334435
• Log P: -0.15318003
• Molar Refractivity: 101.6598 cm^3
• Polarizability: 34.47389 Å^3
• Polar Surface Area: 96.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -4.22
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 1