1-[2-({[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 591212
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CNCCn1c(=O)nc(cc1C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNCc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C17H22N6O2/c1-11-9-13(3)23(17(24)19-11)8-7-18-10-15-20-21-16(25-15)14-6-5-12(2)22(14)4/h5-6,9,18H,7-8,10H2,1-4H3
• InChIKey: IDRSLJDJFUSJPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-[2-({[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}amino)ethyl]-4,6-dimethylpyrimidin-2-one
• Synonyms: 1-[2-({[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}amino)ethyl]-4,6-dimethylpyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4823925
• LogD (pH = 7.4): -0.2137771
• Log P: -0.10201381
• Molar Refractivity: 107.645 cm^3
• Polarizability: 36.027637 Å^3
• Polar Surface Area: 88.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.01
• LOG S: -3.02
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 6