6-(2-aminoethyl)-2-(3-{[(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 599304
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c1([nH]c(=O)cc(n1)CCN)c1cc(CN(Cc2cc3c(OCO3)cc2)C)ccc1
• Canonical SMILES: NCCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H24N4O3/c1-26(13-16-5-6-19-20(10-16)29-14-28-19)12-15-3-2-4-17(9-15)22-24-18(7-8-23)11-21(27)25-22/h2-6,9-11H,7-8,12-14,23H2,1H3,(H,24,25,27)
• InChIKey: JGPHKPCQMSTSTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-2-(3-{[(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(2-aminoethyl)-2-(3-{[(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• Synonyms: 6-(2-aminoethyl)-2-(3-{[(1,3-benzodioxol-5-ylmethyl)(methyl)amino]methyl}phenyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.01478
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.826376
• LogD (pH = 7.4): -1.1498245
• Log P: 0.83555096
• Molar Refractivity: 112.8281 cm^3
• Polarizability: 42.956234 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.27
• LOG S: -3.14
• Polar Surface Area: 93.47 Å^2
• Rotatable Bonds: 7