N-[2-(cyclohexylsulfanyl)ethyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 726007
• Molecular Formular: C18H27N5S
• Molecular Mass: 345.50548
• Monoisotopic Mass: 345.19871689
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCSC1CCCCC1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCCSC1CCCCC1)C)C
• InChI: InChI=1S/C18H27N5S/c1-13-17(14(2)23(3)22-13)16-9-10-19-18(21-16)20-11-12-24-15-7-5-4-6-8-15/h9-10,15H,4-8,11-12H2,1-3H3,(H,19,20,21)
• InChIKey: PBKIQILMLLAEGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohexylsulfanyl)ethyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(cyclohexylsulfanyl)ethyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-[2-(cyclohexylthio)ethyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.288627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3737452
• LogD (pH = 7.4): 3.3772063
• Log P: 3.3772507
• Molar Refractivity: 114.5094 cm^3
• Polarizability: 39.804443 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.51
• LOG S: -4.71
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6