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

• ChemBase ID: 704299
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c1(n(nc(n1)C1CC1)c1cc2c(OCCO2)cc1)Cc1c(=O)[nH]c(nc1C)C
• Canonical SMILES: Cc1nc(C)[nH]c(=O)c1Cc1nc(nn1c1ccc2c(c1)OCCO2)C1CC1
• InChI: InChI=1S/C20H21N5O3/c1-11-15(20(26)22-12(2)21-11)10-18-23-19(13-3-4-13)24-25(18)14-5-6-16-17(9-14)28-8-7-27-16/h5-6,9,13H,3-4,7-8,10H2,1-2H3,(H,21,22,26)
• InChIKey: QIPBEQCOZBJJER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.22005
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8224884
• LogD (pH = 7.4): 1.8166294
• Log P: 1.8225874
• Molar Refractivity: 104.1641 cm^3
• Polarizability: 39.42079 Å^3
• Polar Surface Area: 90.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.96
• LOG S: -3.64
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 4