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

• ChemBase ID: 446859
• Molecular Formular: C16H17N5S2
• Molecular Mass: 343.46968
• Monoisotopic Mass: 343.09253757
• SMILES: n1c(scc1CCNc1nc(c2ncccc2)ccn1)CSC
• Canonical SMILES: CSCc1scc(n1)CCNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C16H17N5S2/c1-22-11-15-20-12(10-23-15)5-8-18-16-19-9-6-14(21-16)13-4-2-3-7-17-13/h2-4,6-7,9-10H,5,8,11H2,1H3,(H,18,19,21)
• InChIKey: HLVVEJORHGEBAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.366765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8384516
• LogD (pH = 7.4): 2.8409116
• Log P: 2.840943
• Molar Refractivity: 96.0165 cm^3
• Polarizability: 37.448204 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -4.13
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 7