N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyridine-3-carboxamide

• ChemBase ID: 562594
• Molecular Formular: C21H23N5OS
• Molecular Mass: 393.50522
• Monoisotopic Mass: 393.16233138
• SMILES: N1(c2ncc(C(=O)NCc3nc(cs3)CC)cc2)C(c2ncccc2)CCC1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1CCCC1c1ccccn1
• InChI: InChI=1S/C21H23N5OS/c1-2-16-14-28-20(25-16)13-24-21(27)15-8-9-19(23-12-15)26-11-5-7-18(26)17-6-3-4-10-22-17/h3-4,6,8-10,12,14,18H,2,5,7,11,13H2,1H3,(H,24,27)
• InChIKey: JXSOYFBAZSSMBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyridine-3-carboxamide
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[2-(2-pyridinyl)-1-pyrrolidinyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.290554
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.939747
• LogD (pH = 7.4): 3.0255685
• Log P: 3.0267558
• Molar Refractivity: 110.2045 cm^3
• Polarizability: 41.551 Å^3
• Polar Surface Area: 71.01 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: 3.06
• LOG S: -5.93
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5