6-methyl-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase ID: 452695
• Molecular Formular: C16H15N7S
• Molecular Mass: 337.4022
• Monoisotopic Mass: 337.11096452
• SMILES: c12n(nc(s1)C)cc(n2)CNc1nc(nc(c1)C)c1cnccc1
• Canonical SMILES: Cc1cc(NCc2cn3c(n2)sc(n3)C)nc(n1)c1cccnc1
• InChI: InChI=1S/C16H15N7S/c1-10-6-14(21-15(19-10)12-4-3-5-17-7-12)18-8-13-9-23-16(20-13)24-11(2)22-23/h3-7,9H,8H2,1-2H3,(H,18,19,21)
• InChIKey: PHBQLDLWMMVYSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-methyl-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-(pyridin-3-yl)pyrimidin-4-amine
• Synonyms: 6-methyl-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-2-pyridin-3-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.811825
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9211681
• LogD (pH = 7.4): 2.4198802
• Log P: 2.4319463
• Molar Refractivity: 125.1575 cm^3
• Polarizability: 34.792736 Å^3
• Polar Surface Area: 80.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.27
• LOG S: -3.6
• Polar Surface Area: 80.89 Å^2
• Rotatable Bonds: 4