5-fluoro-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase ID: 532703
• Molecular Formular: C15H22FN7
• Molecular Mass: 319.3804832
• Monoisotopic Mass: 319.19207196
• SMILES: n1c(c(cnc1N(Cc1n(cnn1)C(C)C)C)F)N1CCCC1
• Canonical SMILES: CN(c1ncc(c(n1)N1CCCC1)F)Cc1nncn1C(C)C
• InChI: InChI=1S/C15H22FN7/c1-11(2)23-10-18-20-13(23)9-21(3)15-17-8-12(16)14(19-15)22-6-4-5-7-22/h8,10-11H,4-7,9H2,1-3H3
• InChIKey: SZYAUIPWGNNRQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-fluoro-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• Synonyms: 5-fluoro-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4-pyrrolidin-1-ylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6894852
• LogD (pH = 7.4): 1.8016907
• Log P: 1.803343
• Molar Refractivity: 90.7711 cm^3
• Polarizability: 31.838102 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.54
• LOG S: -2.85
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5