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

• ChemBase ID: 822968
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: n1(c(c(c2c1cccc2)CNCCCc1nc(sc1)N)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCCCc1csc(n1)N
• InChI: InChI=1S/C18H23N5OS/c1-12-15(9-21-8-4-5-13-11-25-18(20)22-13)14-6-2-3-7-16(14)23(12)10-17(19)24/h2-3,6-7,11,21H,4-5,8-10H2,1H3,(H2,19,24)(H2,20,22)
• InChIKey: JIAXNVHWHBRXQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.232437
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7096988
• LogD (pH = 7.4): -0.9633712
• Log P: 1.5703706
• Molar Refractivity: 101.2726 cm^3
• Polarizability: 39.48443 Å^3
• Polar Surface Area: 98.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.63
• LOG S: -3.2
• Polar Surface Area: 98.96 Å^2
• Rotatable Bonds: 8