N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 658197
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: c1(nc(cs1)CNC(=O)c1c(nc2c(c1)CCC2)OC)N(C)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C16H20N4O2S/c1-20(2)16-18-11(9-23-16)8-17-14(21)12-7-10-5-4-6-13(10)19-15(12)22-3/h7,9H,4-6,8H2,1-3H3,(H,17,21)
• InChIKey: PZTZQPHCQPNLFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.225705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4043517
• LogD (pH = 7.4): 2.4052966
• Log P: 2.4053092
• Molar Refractivity: 90.311 cm^3
• Polarizability: 33.506695 Å^3
• Polar Surface Area: 67.35 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: 2.03
• LOG S: -3.36
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5