2-(4-{[(2-methoxyethyl)(1,3-thiazol-2-ylmethyl)amino]methyl}phenyl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 618502
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN(Cc2nccs2)CCOC)cc1
• Canonical SMILES: COCCN(Cc1nccs1)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C20H24N4O2S/c1-14-15(2)22-19(23-20(14)25)17-6-4-16(5-7-17)12-24(9-10-26-3)13-18-21-8-11-27-18/h4-8,11H,9-10,12-13H2,1-3H3,(H,22,23,25)
• InChIKey: BNDBRBKHGISOKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.028649
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2643789
• LogD (pH = 7.4): 2.2345152
• Log P: 2.2935672
• Molar Refractivity: 108.9306 cm^3
• Polarizability: 41.124615 Å^3
• Polar Surface Area: 66.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -3.5
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8