[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine

• ChemBase ID: 638621
• Molecular Formular: C15H23N5S
• Molecular Mass: 305.44162
• Monoisotopic Mass: 305.16741676
• SMILES: n1[nH]c(cc1C)CC(NCc1cnc(nc1)SCCC)C
• Canonical SMILES: CCCSc1ncc(cn1)CNC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C15H23N5S/c1-4-5-21-15-17-9-13(10-18-15)8-16-11(2)6-14-7-12(3)19-20-14/h7,9-11,16H,4-6,8H2,1-3H3,(H,19,20)
• InChIKey: YKNDDACXCONVHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• IUPAC Traditional name: [1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• Synonyms: 1-(3-methyl-1H-pyrazol-5-yl)-N-{[2-(propylthio)pyrimidin-5-yl]methyl}propan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.189011
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.80411786
• LogD (pH = 7.4): 0.6519294
• Log P: 2.247203
• Molar Refractivity: 90.0502 cm^3
• Polarizability: 34.11273 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -2.01
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 8