N-[2-(pyridin-2-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 505528
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCCc1ncccc1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCCc1ccccn1
• InChI: InChI=1S/C16H20N4OS/c21-16(18-8-6-13-5-1-2-7-17-13)14-11-19-15(22-14)12-20-9-3-4-10-20/h1-2,5,7,11H,3-4,6,8-10,12H2,(H,18,21)
• InChIKey: GSITVPAGZAUTLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-2-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(pyridin-2-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• Synonyms: N-(2-pyridin-2-ylethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.466952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.018542077
• LogD (pH = 7.4): 1.029987
• Log P: 1.0844404
• Molar Refractivity: 87.0692 cm^3
• Polarizability: 33.349247 Å^3
• Polar Surface Area: 58.12 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: 0.95
• LOG S: -1.02
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6