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

• ChemBase ID: 727758
• Molecular Formular: C16H19N5OS
• Molecular Mass: 329.41996
• Monoisotopic Mass: 329.13103125
• SMILES: n1(cc(c2c1cccc2)CNCc1nc(sc1)N)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCc1csc(n1)N
• InChI: InChI=1S/C16H19N5OS/c17-15(22)5-6-21-9-11(13-3-1-2-4-14(13)21)7-19-8-12-10-23-16(18)20-12/h1-4,9-10,19H,5-8H2,(H2,17,22)(H2,18,20)
• InChIKey: ZDERGAFVOKOLFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.259132
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1903012
• LogD (pH = 7.4): 0.52281624
• Log P: 1.082148
• Molar Refractivity: 91.3679 cm^3
• Polarizability: 35.96246 Å^3
• Polar Surface Area: 98.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.11
• LOG S: -3.01
• Polar Surface Area: 98.96 Å^2
• Rotatable Bonds: 7