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

• ChemBase ID: 645696
• Molecular Formular: C16H18N6S
• Molecular Mass: 326.41932
• Monoisotopic Mass: 326.13136561
• SMILES: n1c(nc(cc1NCCc1c[nH]nc1)N)SCc1ccccc1
• Canonical SMILES: Nc1cc(NCCc2c[nH]nc2)nc(n1)SCc1ccccc1
• InChI: InChI=1S/C16H18N6S/c17-14-8-15(18-7-6-13-9-19-20-10-13)22-16(21-14)23-11-12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2,(H,19,20)(H3,17,18,21,22)
• InChIKey: LKMVDPHYXUFGTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)-N4-[2-(1H-pyrazol-4-yl)ethyl]pyrimidine-4,6-diamine
• IUPAC Traditional name: 2-(benzylsulfanyl)-N4-[2-(1H-pyrazol-4-yl)ethyl]pyrimidine-4,6-diamine
• Synonyms: 2-(benzylthio)-N-[2-(1H-pyrazol-4-yl)ethyl]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5154915
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3831948
• LogD (pH = 7.4): 2.711803
• Log P: 3.1275194
• Molar Refractivity: 98.6652 cm^3
• Polarizability: 35.328625 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.84
• LOG S: -4.01
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 7