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

• ChemBase ID: 551689
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: n1(cc(c2c1cccc2)CNCCCc1nc(sc1)N)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCCCc1csc(n1)N
• InChI: InChI=1S/C18H23N5OS/c19-17(24)7-9-23-11-13(15-5-1-2-6-16(15)23)10-21-8-3-4-14-12-25-18(20)22-14/h1-2,5-6,11-12,21H,3-4,7-10H2,(H2,19,24)(H2,20,22)
• InChIKey: QKFVTCFMNGEUMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.420158
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6701528
• LogD (pH = 7.4): -0.902878
• Log P: 1.607822
• Molar Refractivity: 100.8223 cm^3
• Polarizability: 39.56436 Å^3
• Polar Surface Area: 98.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.43
• LOG S: -3.03
• Polar Surface Area: 98.96 Å^2
• Rotatable Bonds: 9