2-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase ID: 760811
• Molecular Formular: C12H13N7S
• Molecular Mass: 287.34352
• Monoisotopic Mass: 287.09531445
• SMILES: n1c(c2c(nc1C)nccc2)NCCSc1[nH]nnc1
• Canonical SMILES: Cc1nc(NCCSc2cnn[nH]2)c2c(n1)nccc2
• InChI: InChI=1S/C12H13N7S/c1-8-16-11-9(3-2-4-13-11)12(17-8)14-5-6-20-10-7-15-19-18-10/h2-4,7H,5-6H2,1H3,(H,15,18,19)(H,13,14,16,17)
• InChIKey: WGNUKRSCAPQUKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
• Synonyms: 2-methyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]pyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563884
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2461379
• LogD (pH = 7.4): 1.0313604
• Log P: 1.2498406
• Molar Refractivity: 81.6969 cm^3
• Polarizability: 29.665634 Å^3
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.53
• LOG S: -2.99
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 5