2-[2-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenyl]-6-(pyridin-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 536956
• Molecular Formular: C22H21N5OS
• Molecular Mass: 403.50004
• Monoisotopic Mass: 403.14668132
• SMILES: c1(nc(cc(=O)[nH]1)c1ncccc1)c1c(CN(Cc2nc(cs2)C)C)cccc1
• Canonical SMILES: Cc1csc(n1)CN(Cc1ccccc1c1[nH]c(=O)cc(n1)c1ccccn1)C
• InChI: InChI=1S/C22H21N5OS/c1-15-14-29-21(24-15)13-27(2)12-16-7-3-4-8-17(16)22-25-19(11-20(28)26-22)18-9-5-6-10-23-18/h3-11,14H,12-13H2,1-2H3,(H,25,26,28)
• InChIKey: NCLKFYAZFOWADD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenyl]-6-(pyridin-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[2-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenyl]-6-(pyridin-2-yl)-3H-pyrimidin-4-one
• Synonyms: 2-[2-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenyl]-6-pyridin-2-ylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.020937
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8856966
• LogD (pH = 7.4): 2.2014217
• Log P: 2.3403723
• Molar Refractivity: 115.4566 cm^3
• Polarizability: 43.582016 Å^3
• Polar Surface Area: 70.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.89
• LOG S: -3.76
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6