N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)pyrimidin-2-amine

• ChemBase ID: 769534
• Molecular Formular: C11H14N4S2
• Molecular Mass: 266.38566
• Monoisotopic Mass: 266.06598847
• SMILES: n1c(scc1CCNc1ncccn1)CSC
• Canonical SMILES: CSCc1scc(n1)CCNc1ncccn1
• InChI: InChI=1S/C11H14N4S2/c1-16-8-10-15-9(7-17-10)3-6-14-11-12-4-2-5-13-11/h2,4-5,7H,3,6,8H2,1H3,(H,12,13,14)
• InChIKey: UQZLWSXOCYBUPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)pyrimidin-2-amine
• IUPAC Traditional name: N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)pyrimidin-2-amine
• Synonyms: N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.630434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6360605
• LogD (pH = 7.4): 1.6396437
• Log P: 1.6396894
• Molar Refractivity: 73.7812 cm^3
• Polarizability: 27.40965 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -3.07
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 6