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

• ChemBase ID: 697823
• Molecular Formular: C18H17N5O2S
• Molecular Mass: 367.42488
• Monoisotopic Mass: 367.11029581
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCc1nc(sc1)c1ncccn1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C18H17N5O2S/c1-25-17-13(8-11-4-2-5-14(11)23-17)16(24)21-9-12-10-26-18(22-12)15-19-6-3-7-20-15/h3,6-8,10H,2,4-5,9H2,1H3,(H,21,24)
• InChIKey: CQRLBHJJBTVSQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.200283
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3498855
• LogD (pH = 7.4): 2.350424
• Log P: 2.3504314
• Molar Refractivity: 118.4499 cm^3
• Polarizability: 36.540665 Å^3
• Polar Surface Area: 89.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.54
• LOG S: -4.05
• Polar Surface Area: 89.89 Å^2
• Rotatable Bonds: 5