2-({2-[4-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}amino)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 761519
• Molecular Formular: C16H15ClN6O3
• Molecular Mass: 374.7817
• Monoisotopic Mass: 374.08941605
• SMILES: c1(nnn(c1)CCNc1[nH]c(=O)cc(n1)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCn1nnc(c1)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C16H15ClN6O3/c1-9-4-15(24)20-16(19-9)18-2-3-23-7-12(21-22-23)10-5-13-14(6-11(10)17)26-8-25-13/h4-7H,2-3,8H2,1H3,(H2,18,19,20,24)
• InChIKey: VZXBFVLSCCPICL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[4-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}amino)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-({2-[4-(6-chloro-2H-1,3-benzodioxol-5-yl)-1,2,3-triazol-1-yl]ethyl}amino)-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-({2-[4-(6-chloro-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}amino)-6-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.851367
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.7878511
• LogD (pH = 7.4): 1.7896849
• Log P: 1.8032782
• Molar Refractivity: 105.4275 cm^3
• Polarizability: 36.546196 Å^3
• Polar Surface Area: 102.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.42
• LOG S: -3.15
• Polar Surface Area: 106.95 Å^2
• Rotatable Bonds: 5