3-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3H,4H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase ID: 699174
• Molecular Formular: C13H10N6OS
• Molecular Mass: 298.3231
• Monoisotopic Mass: 298.06367997
• SMILES: c12n(nc(s1)C)cc(n2)Cn1c(=O)c2c(nc1)ccnc2
• Canonical SMILES: Cc1nn2c(s1)nc(c2)Cn1cnc2c(c1=O)cncc2
• InChI: InChI=1S/C13H10N6OS/c1-8-17-19-6-9(16-13(19)21-8)5-18-7-15-11-2-3-14-4-10(11)12(18)20/h2-4,6-7H,5H2,1H3
• InChIKey: GAURQEBMLBMBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3H,4H-pyrido[4,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrido[4,3-d]pyrimidin-4-one
• Synonyms: 3-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]pyrido[4,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.45222223
• LogD (pH = 7.4): 0.46898878
• Log P: 0.46920654
• Molar Refractivity: 99.7214 cm^3
• Polarizability: 28.152327 Å^3
• Polar Surface Area: 75.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.29
• LOG S: -2.93
• Polar Surface Area: 77.97 Å^2
• Rotatable Bonds: 2