1-{4-methyl-2-[(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)amino]pyrimidin-5-yl}ethan-1-one

• ChemBase ID: 745421
• Molecular Formular: C16H20F3N5O
• Molecular Mass: 355.3581096
• Monoisotopic Mass: 355.16199495
• SMILES: c1(n(nc(c1)C)CC(CNc1nc(c(cn1)C(=O)C)C)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C16H20F3N5O/c1-9(8-24-14(16(17,18)19)5-10(2)23-24)6-20-15-21-7-13(12(4)25)11(3)22-15/h5,7,9H,6,8H2,1-4H3,(H,20,21,22)
• InChIKey: URNWJGAJDZVDIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-methyl-2-[(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)amino]pyrimidin-5-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-methyl-2-[(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)amino]pyrimidin-5-yl}ethanone
• Synonyms: 1-[4-methyl-2-({2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}amino)pyrimidin-5-yl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.966973
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.585967
• LogD (pH = 7.4): 1.5883706
• Log P: 1.5884013
• Molar Refractivity: 100.5733 cm^3
• Polarizability: 31.827873 Å^3
• Polar Surface Area: 72.7 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: 2.38
• LOG S: -4.64
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7