N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-(2-methyl-1H-indol-1-yl)propanamide

• ChemBase ID: 664655
• Molecular Formular: C16H18N4OS
• Molecular Mass: 314.40532
• Monoisotopic Mass: 314.12013222
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCc1nc(sc1)N
• Canonical SMILES: O=C(CCn1c(C)cc2c1cccc2)NCc1csc(n1)N
• InChI: InChI=1S/C16H18N4OS/c1-11-8-12-4-2-3-5-14(12)20(11)7-6-15(21)18-9-13-10-22-16(17)19-13/h2-5,8,10H,6-7,9H2,1H3,(H2,17,19)(H,18,21)
• InChIKey: LIPHHRLZRPDODC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-(2-methylindol-1-yl)propanamide
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-(2-methyl-1H-indol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.343855
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9158862
• LogD (pH = 7.4): 1.9466293
• Log P: 1.9470365
• Molar Refractivity: 88.1663 cm^3
• Polarizability: 34.359306 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.21
• LOG S: -3.38
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 5