3-(2-amino-1,3-thiazol-4-yl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}propanamide

• ChemBase ID: 674463
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: n1c(scc1CCC(=O)NCCN1CC(c2c(C)cccc2)CC1)N
• Canonical SMILES: O=C(CCc1csc(n1)N)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C19H26N4OS/c1-14-4-2-3-5-17(14)15-8-10-23(12-15)11-9-21-18(24)7-6-16-13-25-19(20)22-16/h2-5,13,15H,6-12H2,1H3,(H2,20,22)(H,21,24)
• InChIKey: OWDGYQDFQPVJFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.653081
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.72880954
• LogD (pH = 7.4): 1.0592918
• Log P: 2.2969692
• Molar Refractivity: 102.8117 cm^3
• Polarizability: 39.09356 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.65
• LOG S: -3.22
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7