4-[1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one

• ChemBase ID: 524470
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c1(nc(nn1c1cc2c(OCO2)cc1)C1CC1)c1nc(=O)[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)c1nc(nn1c1ccc2c(c1)OCO2)C1CC1)C
• InChI: InChI=1S/C20H21N5O3/c1-11(2)7-13-8-15(22-20(26)21-13)19-23-18(12-3-4-12)24-25(19)14-5-6-16-17(9-14)28-10-27-16/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H,21,22,26)
• InChIKey: RPSALBKUNYUMBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-[2-(2H-1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
• Synonyms: 4-[1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-6-isobutylpyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.139395
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6755514
• LogD (pH = 7.4): 3.6748385
• Log P: 3.675561
• Molar Refractivity: 104.1175 cm^3
• Polarizability: 39.415173 Å^3
• Polar Surface Area: 90.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.63
• LOG S: -4.21
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 5