5-[2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 610508
• Molecular Formular: C12H13N7S
• Molecular Mass: 287.34352
• Monoisotopic Mass: 287.09531445
• SMILES: s1c(nnc1CCNc1nc(nc2c1cccn2)C)N
• Canonical SMILES: Cc1nc(NCCc2nnc(s2)N)c2c(n1)nccc2
• InChI: InChI=1S/C12H13N7S/c1-7-16-10-8(3-2-5-14-10)11(17-7)15-6-4-9-18-19-12(13)20-9/h2-3,5H,4,6H2,1H3,(H2,13,19)(H,14,15,16,17)
• InChIKey: YNIQWVWGEYVUHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.973634
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.79845613
• LogD (pH = 7.4): 0.7985482
• Log P: 0.7985494
• Molar Refractivity: 81.492 cm^3
• Polarizability: 28.669054 Å^3
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.15
• LOG S: -1.9
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 4