5,6-dimethyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase ID: 855010
• Molecular Formular: C15H23N7S
• Molecular Mass: 333.45502
• Monoisotopic Mass: 333.17356477
• SMILES: n1c(nc(c(c1NCCSc1n(cnn1)C)C)C)N1CCCC1
• Canonical SMILES: Cc1nc(nc(c1C)NCCSc1nncn1C)N1CCCC1
• InChI: InChI=1S/C15H23N7S/c1-11-12(2)18-14(22-7-4-5-8-22)19-13(11)16-6-9-23-15-20-17-10-21(15)3/h10H,4-9H2,1-3H3,(H,16,18,19)
• InChIKey: UEVBFUJKVXQCAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: 5,6-dimethyl-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• Synonyms: 5,6-dimethyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-pyrrolidin-1-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.27542502
• LogD (pH = 7.4): 1.5979494
• Log P: 1.953647
• Molar Refractivity: 99.37 cm^3
• Polarizability: 35.044395 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -3.59
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6