N-(1,3-benzoxazol-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 786890
• Molecular Formular: C15H13F3N4O
• Molecular Mass: 322.2851296
• Monoisotopic Mass: 322.10414572
• SMILES: n1c(oc2c1cccc2)CNc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1nc2c(o1)cccc2)(F)F
• InChI: InChI=1S/C15H13F3N4O/c16-15(17,18)7-5-10-6-8-19-14(21-10)20-9-13-22-11-3-1-2-4-12(11)23-13/h1-4,6,8H,5,7,9H2,(H,19,20,21)
• InChIKey: QORGUXLXQAZDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzoxazol-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-(1,3-benzoxazol-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-(1,3-benzoxazol-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Polarizability: 29.307034 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.350412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7991037
• LogD (pH = 7.4): 2.812027
• Log P: 2.812195
• Molar Refractivity: 78.0695 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.11