N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-methylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase ID: 565735
• Molecular Formular: C14H13N7S
• Molecular Mass: 311.36492
• Monoisotopic Mass: 311.09531445
• SMILES: c12nc(cn1ncs2)C(Nc1nc(nc2c1cccn2)C)C
• Canonical SMILES: Cc1nc(NC(c2cn3c(n2)scn3)C)c2c(n1)nccc2
• InChI: InChI=1S/C14H13N7S/c1-8(11-6-21-14(20-11)22-7-16-21)17-13-10-4-3-5-15-12(10)18-9(2)19-13/h3-8H,1-2H3,(H,15,17,18,19)
• InChIKey: XFWQKEALCADNCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
• Synonyms: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-2-methylpyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.885468
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4494755
• LogD (pH = 7.4): 2.4499974
• Log P: 2.450004
• Molar Refractivity: 107.4835 cm^3
• Polarizability: 31.458986 Å^3
• Polar Surface Area: 80.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.26
• LOG S: -4.18
• Polar Surface Area: 80.89 Å^2
• Rotatable Bonds: 3