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

• ChemBase ID: 628757
• Molecular Formular: C15H20N8S
• Molecular Mass: 344.4379
• Monoisotopic Mass: 344.15316368
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCCSc1ncn[nH]1
• Canonical SMILES: Cc1c(cnn1CCC)c1ccnc(n1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C15H20N8S/c1-3-7-23-11(2)12(9-20-23)13-4-5-16-14(21-13)17-6-8-24-15-18-10-19-22-15/h4-5,9-10H,3,6-8H2,1-2H3,(H,16,17,21)(H,18,19,22)
• InChIKey: HSJCZKOVESOSKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4075484
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.205256
• LogD (pH = 7.4): 1.9262805
• Log P: 2.213294
• Molar Refractivity: 110.3379 cm^3
• Polarizability: 36.923843 Å^3
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.52
• LOG S: -3.87
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 8