3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide

• ChemBase ID: 650420
• Molecular Formular: C20H20N4OS
• Molecular Mass: 364.464
• Monoisotopic Mass: 364.13578228
• SMILES: N(c1nccs1)C(=O)c1cc(CN2C(c3ncccc3)CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCCC1c1ccccn1)Nc1nccs1
• InChI: InChI=1S/C20H20N4OS/c25-19(23-20-22-10-12-26-20)16-6-3-5-15(13-16)14-24-11-4-8-18(24)17-7-1-2-9-21-17/h1-3,5-7,9-10,12-13,18H,4,8,11,14H2,(H,22,23,25)
• InChIKey: ZLUDSEIESBQWSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide
• IUPAC Traditional name: 3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide
• Synonyms: 3-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-N-1,3-thiazol-2-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.153222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9733013
• LogD (pH = 7.4): 3.3869274
• Log P: 3.5555966
• Molar Refractivity: 104.0357 cm^3
• Polarizability: 39.41382 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -2.79
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5