N-{2-[(2-amino-4-methyl-1,3-benzothiazol-6-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase ID: 583970
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: n1c(sc2c1c(cc(C(=O)NCCNC(=O)c1cnccc1)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C17H17N5O2S/c1-10-7-12(8-13-14(10)22-17(18)25-13)16(24)21-6-5-20-15(23)11-3-2-4-19-9-11/h2-4,7-9H,5-6H2,1H3,(H2,18,22)(H,20,23)(H,21,24)
• InChIKey: ZVLGAMNSUOFMHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-amino-4-methyl-1,3-benzothiazol-6-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[(2-amino-4-methyl-1,3-benzothiazol-6-yl)formamido]ethyl}pyridine-3-carboxamide
• Synonyms: 2-amino-4-methyl-N-{2-[(pyridin-3-ylcarbonyl)amino]ethyl}-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.774967
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1774886
• LogD (pH = 7.4): 1.2144102
• Log P: 1.2148983
• Molar Refractivity: 96.2259 cm^3
• Polarizability: 36.58055 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.09
• LOG S: -2.72
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 5