6-{[(2-amino-1,3-thiazol-4-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 606698
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: n1c(scc1CNc1ncc(C(=O)NCCCc2ncccc2)cc1)N
• Canonical SMILES: Nc1scc(n1)CNc1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C18H20N6OS/c19-18-24-15(12-26-18)11-23-16-7-6-13(10-22-16)17(25)21-9-3-5-14-4-1-2-8-20-14/h1-2,4,6-8,10,12H,3,5,9,11H2,(H2,19,24)(H,21,25)(H,22,23)
• InChIKey: YLLQKOVUEAUBBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(2-amino-1,3-thiazol-4-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-{[(2-amino-1,3-thiazol-4-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-{[(2-amino-1,3-thiazol-4-yl)methyl]amino}-N-(3-pyridin-2-ylpropyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.627055
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.136895
• LogD (pH = 7.4): 1.3284005
• Log P: 1.3311337
• Molar Refractivity: 103.2439 cm^3
• Polarizability: 37.98717 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.6
• LOG S: -1.95
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 8