N-[(dimethyl-1,3-thiazol-5-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 432424
• Molecular Formular: C13H15F3N4S
• Molecular Mass: 316.3452096
• Monoisotopic Mass: 316.09695216
• SMILES: n1c(c(sc1C)CNc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: Cc1nc(c(s1)CNc1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C13H15F3N4S/c1-8-11(21-9(2)19-8)7-18-12-17-6-4-10(20-12)3-5-13(14,15)16/h4,6H,3,5,7H2,1-2H3,(H,17,18,20)
• InChIKey: OOOHVMKKJZHFAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethyl-1,3-thiazol-5-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(dimethyl-1,3-thiazol-5-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.311268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.422495
• LogD (pH = 7.4): 2.4378767
• Log P: 2.438076
• Molar Refractivity: 76.1021 cm^3
• Polarizability: 27.265007 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.53
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5