1-{2-[4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 840453
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(=O)n(c(cc(n1)C)C)CCn1nnc(c1)c1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCn1nnc(c1)c1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C20H23N5O2/c1-13-9-14(2)25(19(26)21-13)8-7-24-12-17(22-23-24)15-5-6-18-16(10-15)11-20(3,4)27-18/h5-6,9-10,12H,7-8,11H2,1-4H3
• InChIKey: IQBRBGPDVURYBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-{2-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2,3-triazol-1-yl]ethyl}-4,6-dimethylpyrimidin-2-one
• Synonyms: 1-{2-[4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,6-dimethylpyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.496566
• LogD (pH = 7.4): 2.4965672
• Log P: 2.4965672
• Molar Refractivity: 115.2145 cm^3
• Polarizability: 40.140484 Å^3
• Polar Surface Area: 72.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.9
• LOG S: -3.49
• Polar Surface Area: 74.83 Å^2
• Rotatable Bonds: 4