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

• ChemBase ID: 705982
• Molecular Formular: C21H23N5OS
• Molecular Mass: 393.50522
• Monoisotopic Mass: 393.16233138
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)C(c2nccs2)CCC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCC1c1nccs1)NCCCc1ccccn1
• InChI: InChI=1S/C21H23N5OS/c27-20(23-11-3-6-17-5-1-2-10-22-17)16-8-9-19(25-15-16)26-13-4-7-18(26)21-24-12-14-28-21/h1-2,5,8-10,12,14-15,18H,3-4,6-7,11,13H2,(H,23,27)
• InChIKey: XJGHUXGHCAFOAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.596944
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6011245
• LogD (pH = 7.4): 2.7189007
• Log P: 2.7205238
• Molar Refractivity: 110.4405 cm^3
• Polarizability: 41.636044 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -5.98
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7