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

• ChemBase ID: 642601
• Molecular Formular: C17H17N5S
• Molecular Mass: 323.41538
• Monoisotopic Mass: 323.12046657
• SMILES: n1c(nc(cc1NCc1ncccc1)N)SCc1ccccc1
• Canonical SMILES: Nc1cc(NCc2ccccn2)nc(n1)SCc1ccccc1
• InChI: InChI=1S/C17H17N5S/c18-15-10-16(20-11-14-8-4-5-9-19-14)22-17(21-15)23-12-13-6-2-1-3-7-13/h1-10H,11-12H2,(H3,18,20,21,22)
• InChIKey: CLBJZDSMTXBQNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)-N4-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
• IUPAC Traditional name: 2-(benzylsulfanyl)-N4-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
• Synonyms: 2-(benzylthio)-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.748644
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6739105
• LogD (pH = 7.4): 3.0146878
• Log P: 3.3984735
• Molar Refractivity: 97.5437 cm^3
• Polarizability: 35.858864 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.69
• LOG S: -2.56
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 6