4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(2,3,6-trifluorophenyl)methyl]pyrimidin-2-amine

• ChemBase ID: 619409
• Molecular Formular: C16H14F3N5
• Molecular Mass: 333.3110696
• Monoisotopic Mass: 333.12013013
• SMILES: c1(c(nn(c1)C)C)c1nc(NCc2c(c(ccc2F)F)F)ncc1
• Canonical SMILES: Cn1cc(c(n1)C)c1ccnc(n1)NCc1c(F)ccc(c1F)F
• InChI: InChI=1S/C16H14F3N5/c1-9-11(8-24(2)23-9)14-5-6-20-16(22-14)21-7-10-12(17)3-4-13(18)15(10)19/h3-6,8H,7H2,1-2H3,(H,20,21,22)
• InChIKey: WGUFJJKGIVJINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(2,3,6-trifluorophenyl)methyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(1,3-dimethylpyrazol-4-yl)-N-[(2,3,6-trifluorophenyl)methyl]pyrimidin-2-amine
• Synonyms: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2,3,6-trifluorobenzyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.296974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.943918
• LogD (pH = 7.4): 2.9461558
• Log P: 2.9461844
• Molar Refractivity: 96.383 cm^3
• Polarizability: 31.465273 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -3.93
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4