2-(4-methoxyphenyl)-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase ID: 553961
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: N1(C(c2nccs2)CCC1)Cc1cnc(nc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCCC1c1nccs1
• InChI: InChI=1S/C19H20N4OS/c1-24-16-6-4-15(5-7-16)18-21-11-14(12-22-18)13-23-9-2-3-17(23)19-20-8-10-25-19/h4-8,10-12,17H,2-3,9,13H2,1H3
• InChIKey: RCWNFHWSRVEFII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-(4-methoxyphenyl)-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}pyrimidine
• Synonyms: 2-(4-methoxyphenyl)-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7807635
• LogD (pH = 7.4): 3.0493927
• Log P: 3.1601467
• Molar Refractivity: 109.5736 cm^3
• Polarizability: 38.69786 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.0
• LOG S: -3.32
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 5