{5-methyl-7-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase ID: 587006
• Molecular Formular: C18H20F3N3O
• Molecular Mass: 351.3661096
• Monoisotopic Mass: 351.15584694
• SMILES: c1(nc(c2c3c(cc(c2)C)CC(O3)CN)cc(n1)C(C)C)C(F)(F)F
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1cc(nc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C18H20F3N3O/c1-9(2)14-7-15(24-17(23-14)18(19,20)21)13-5-10(3)4-11-6-12(8-22)25-16(11)13/h4-5,7,9,12H,6,8,22H2,1-3H3
• InChIKey: IPTZYTVXPHAFKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-methyl-7-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC Traditional name: {7-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-5-methyl-2,3-dihydro-1-benzofuran-2-yl}methanamine
• Synonyms: ({7-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-5-methyl-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5330172
• LogD (pH = 7.4): 2.7566879
• Log P: 4.6471896
• Molar Refractivity: 89.348 cm^3
• Polarizability: 34.591488 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -3.21
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3