2-(butylsulfanyl)-N4-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine

• ChemBase ID: 861237
• Molecular Formular: C14H19N5S
• Molecular Mass: 289.39916
• Monoisotopic Mass: 289.13611663
• SMILES: n1c(nc(cc1NCc1cnccc1)N)SCCCC
• Canonical SMILES: CCCCSc1nc(NCc2cccnc2)cc(n1)N
• InChI: InChI=1S/C14H19N5S/c1-2-3-7-20-14-18-12(15)8-13(19-14)17-10-11-5-4-6-16-9-11/h4-6,8-9H,2-3,7,10H2,1H3,(H3,15,17,18,19)
• InChIKey: UGYBMGVKROIYHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)-N4-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
• IUPAC Traditional name: 2-(butylsulfanyl)-N4-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
• Synonyms: 2-(butylthio)-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.815123
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0916339
• LogD (pH = 7.4): 2.487262
• Log P: 2.9164276
• Molar Refractivity: 87.3269 cm^3
• Polarizability: 31.785383 Å^3
• Polar Surface Area: 76.72 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: 2.5
• LOG S: -2.15
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 7