6-(2-aminoethyl)-2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 661427
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: c1([nH]c(=O)cc(n1)CCN)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: NCCc1cc(=O)[nH]c(n1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C15H19N3O3/c1-20-12-4-3-10(7-13(12)21-2)8-14-17-11(5-6-16)9-15(19)18-14/h3-4,7,9H,5-6,8,16H2,1-2H3,(H,17,18,19)
• InChIKey: WCKBNMSZXHUTDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(2-aminoethyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-pyrimidin-4-one
• Synonyms: 6-(2-aminoethyl)-2-(3,4-dimethoxybenzyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.078944
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8778765
• LogD (pH = 7.4): -2.0147939
• Log P: -0.7301439
• Molar Refractivity: 80.8837 cm^3
• Polarizability: 30.753181 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.27
• LOG S: -2.39
• Polar Surface Area: 90.23 Å^2
• Rotatable Bonds: 6