4-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-N,N,6-trimethylpyrimidin-2-amine

• ChemBase ID: 392489
• Molecular Formular: C16H19FN4O
• Molecular Mass: 302.3466632
• Monoisotopic Mass: 302.15428947
• SMILES: c1(nc(c2c3c(cc(c2)F)CC(O3)CN)cc(n1)C)N(C)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C16H19FN4O/c1-9-4-14(20-16(19-9)21(2)3)13-7-11(17)5-10-6-12(8-18)22-15(10)13/h4-5,7,12H,6,8,18H2,1-3H3
• InChIKey: VKNCBMPCBRMOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-N,N,6-trimethylpyrimidin-2-amine
• IUPAC Traditional name: 4-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-N,N,6-trimethylpyrimidin-2-amine
• Synonyms: 4-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-N,N,6-trimethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6893121
• LogD (pH = 7.4): 0.4083931
• Log P: 2.2887137
• Molar Refractivity: 84.0618 cm^3
• Polarizability: 32.64647 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -2.23
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 3