benzyl[(2,4-dimethoxypyrimidin-5-yl)methyl](1,3-thiazol-2-ylmethyl)amine

• ChemBase ID: 316522
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: n1c(c(CN(Cc2nccs2)Cc2ccccc2)cnc1OC)OC
• Canonical SMILES: COc1ncc(c(n1)OC)CN(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C18H20N4O2S/c1-23-17-15(10-20-18(21-17)24-2)12-22(13-16-19-8-9-25-16)11-14-6-4-3-5-7-14/h3-10H,11-13H2,1-2H3
• InChIKey: RENUZODWOVFJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(2,4-dimethoxypyrimidin-5-yl)methyl](1,3-thiazol-2-ylmethyl)amine
• IUPAC Traditional name: benzyl[(2,4-dimethoxypyrimidin-5-yl)methyl](1,3-thiazol-2-ylmethyl)amine
• Synonyms: N-benzyl-1-(2,4-dimethoxypyrimidin-5-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9125273
• LogD (pH = 7.4): 3.1264
• Log P: 3.1299386
• Molar Refractivity: 98.2115 cm^3
• Polarizability: 37.602036 Å^3
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.19
• LOG S: -3.51
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 8