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

• ChemBase ID: 425716
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1([nH]c(=O)cc(n1)CC)c1ccc(CN(Cc2nc3c([nH]2)cccc3)C)cc1
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H23N5O/c1-3-17-12-21(28)26-22(23-17)16-10-8-15(9-11-16)13-27(2)14-20-24-18-6-4-5-7-19(18)25-20/h4-12H,3,13-14H2,1-2H3,(H,24,25)(H,23,26,28)
• InChIKey: QYNXQERNOWYZDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}phenyl)-6-ethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(4-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}phenyl)-6-ethyl-3H-pyrimidin-4-one
• Synonyms: 2-(4-{[(1H-benzimidazol-2-ylmethyl)(methyl)amino]methyl}phenyl)-6-ethyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.074538
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5300201
• LogD (pH = 7.4): 2.9229562
• Log P: 3.09498
• Molar Refractivity: 111.7561 cm^3
• Polarizability: 43.31647 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.86
• LOG S: -4.37
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 6