5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-ethyl-4-methyl-1,3-thiazol-2-amine

• ChemBase ID: 754511
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: c1(C(=O)N2CC(c3c(ccc(c3)OC)OC)CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCC(C1)c1cc(OC)ccc1OC)C
• InChI: InChI=1S/C19H25N3O3S/c1-5-20-19-21-12(2)17(26-19)18(23)22-9-8-13(11-22)15-10-14(24-3)6-7-16(15)25-4/h6-7,10,13H,5,8-9,11H2,1-4H3,(H,20,21)
• InChIKey: PUUIDSGXNWBEIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-ethyl-4-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-ethyl-4-methyl-1,3-thiazol-2-amine
• Synonyms: 5-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-N-ethyl-4-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.342365
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2967262
• LogD (pH = 7.4): 2.2969062
• Log P: 2.2969084
• Molar Refractivity: 103.9635 cm^3
• Polarizability: 38.827293 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -3.39
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6