N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase ID: 495939
• Molecular Formular: C10H8F3N3S
• Molecular Mass: 259.2508296
• Monoisotopic Mass: 259.03910293
• SMILES: C(c1nc(ncc1)NCc1cscc1)(F)(F)F
• Canonical SMILES: FC(c1ccnc(n1)NCc1cscc1)(F)F
• InChI: InChI=1S/C10H8F3N3S/c11-10(12,13)8-1-3-14-9(16-8)15-5-7-2-4-17-6-7/h1-4,6H,5H2,(H,14,15,16)
• InChIKey: DDGUMWQKWDWZLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC Traditional name: N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine
• Synonyms: N-(3-thienylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2803335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9692097
• LogD (pH = 7.4): 2.9699047
• Log P: 2.9699135
• Molar Refractivity: 60.1822 cm^3
• Polarizability: 21.048101 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.24
• LOG S: -3.33
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4