6-methoxy-1-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-indole-2-carboxamide

• ChemBase ID: 492655
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H22N4O2S/c1-22-16-10-15(25-2)6-5-13(16)9-17(22)18(24)20-11-14-12-26-19(21-14)23-7-3-4-8-23/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,20,24)
• InChIKey: MAVCAQFQJPIGEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-indole-2-carboxamide
• IUPAC Traditional name: 6-methoxy-1-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}indole-2-carboxamide
• Synonyms: 6-methoxy-1-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.711186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7947807
• LogD (pH = 7.4): 2.7951543
• Log P: 2.795159
• Molar Refractivity: 103.0987 cm^3
• Polarizability: 39.625732 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.34
• LOG S: -3.04
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5