4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidin-2-amine

• ChemBase ID: 545227
• Molecular Formular: C15H20N8S
• Molecular Mass: 344.4379
• Monoisotopic Mass: 344.15316368
• SMILES: c1(c(nn(c1C)CC)C)c1nc(ncc1)NCCSc1[nH]nnc1
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)NCCSc1[nH]nnc1)C
• InChI: InChI=1S/C15H20N8S/c1-4-23-11(3)14(10(2)21-23)12-5-6-16-15(19-12)17-7-8-24-13-9-18-22-20-13/h5-6,9H,4,7-8H2,1-3H3,(H,16,17,19)(H,18,20,22)
• InChIKey: CRTGLAUWGMXJOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrimidin-2-amine
• Synonyms: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Log P: 1.5328265
• Molar Refractivity: 109.3683 cm^3
• Polarizability: 36.838207 Å^3
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 7.5639086
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5257547
• LogD (pH = 7.4): 1.3132281

供应商提供(Chembridge)

• Log P: 1.63
• LOG S: -3.1
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2