2-methyl-N-(thiolan-3-yl)pyrido[2,3-d]pyrimidin-4-amine

• ChemBase ID: 517559
• Molecular Formular: C12H14N4S
• Molecular Mass: 246.33136
• Monoisotopic Mass: 246.09391747
• SMILES: c1(nc(nc2c1cccn2)C)NC1CCSC1
• Canonical SMILES: Cc1nc(NC2CSCC2)c2c(n1)nccc2
• InChI: InChI=1S/C12H14N4S/c1-8-14-11-10(3-2-5-13-11)12(15-8)16-9-4-6-17-7-9/h2-3,5,9H,4,6-7H2,1H3,(H,13,14,15,16)
• InChIKey: DNMNIVHETWIMOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(thiolan-3-yl)pyrido[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-N-(thiolan-3-yl)pyrido[2,3-d]pyrimidin-4-amine
• Synonyms: 2-methyl-N-(tetrahydro-3-thienyl)pyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.757463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8706303
• LogD (pH = 7.4): 1.8706971
• Log P: 1.870698
• Molar Refractivity: 73.0898 cm^3
• Polarizability: 27.083591 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.66
• LOG S: -2.84
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 2