N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-methylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase ID: 647036
• Molecular Formular: C15H19N7S
• Molecular Mass: 329.42326
• Monoisotopic Mass: 329.14226464
• SMILES: n1(c(nnc1C)SCCNc1nc(nc2c1cccn2)C)CC
• Canonical SMILES: CCn1c(SCCNc2nc(C)nc3c2cccn3)nnc1C
• InChI: InChI=1S/C15H19N7S/c1-4-22-11(3)20-21-15(22)23-9-8-17-14-12-6-5-7-16-13(12)18-10(2)19-14/h5-7H,4,8-9H2,1-3H3,(H,16,17,18,19)
• InChIKey: CSRNAVVNUNYGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-methylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-methylpyrido[2,3-d]pyrimidin-4-amine
• Synonyms: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-methylpyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.622404
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7141442
• LogD (pH = 7.4): 1.7146627
• Log P: 1.7146692
• Molar Refractivity: 97.1295 cm^3
• Polarizability: 35.039757 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -4.08
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 6