2-(butylsulfanyl)-N4-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrimidine-4,6-diamine

• ChemBase ID: 474242
• Molecular Formular: C13H20N6S
• Molecular Mass: 292.4031
• Monoisotopic Mass: 292.14701567
• SMILES: n1c(nc(cc1NCc1cn(nc1)C)N)SCCCC
• Canonical SMILES: CCCCSc1nc(NCc2cnn(c2)C)cc(n1)N
• InChI: InChI=1S/C13H20N6S/c1-3-4-5-20-13-17-11(14)6-12(18-13)15-7-10-8-16-19(2)9-10/h6,8-9H,3-5,7H2,1-2H3,(H3,14,15,17,18)
• InChIKey: JFAZWMIMQLRTEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)-N4-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrimidine-4,6-diamine
• IUPAC Traditional name: 2-(butylsulfanyl)-N4-[(1-methylpyrazol-4-yl)methyl]pyrimidine-4,6-diamine
• Synonyms: 2-(butylthio)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.72391
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.80961317
• LogD (pH = 7.4): 2.134093
• Log P: 2.56196
• Molar Refractivity: 98.3872 cm^3
• Polarizability: 31.260712 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.95
• LOG S: -3.0
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 7