3-(3-{[(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]methyl}-1H-indol-1-yl)propanamide

• ChemBase ID: 439321
• Molecular Formular: C19H22N6OS
• Molecular Mass: 382.48258
• Monoisotopic Mass: 382.15758035
• SMILES: c12n(nc(s1)C)cc(n2)CCNCc1cn(c2c1cccc2)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C19H22N6OS/c1-13-23-25-12-15(22-19(25)27-13)6-8-21-10-14-11-24(9-7-18(20)26)17-5-3-2-4-16(14)17/h2-5,11-12,21H,6-10H2,1H3,(H2,20,26)
• InChIKey: QKFKQZOPAQSZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{[(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]methyl}-1H-indol-1-yl)propanamide
• IUPAC Traditional name: 3-(3-{[(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]methyl}indol-1-yl)propanamide
• Synonyms: 3-[3-({[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.568985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.45634
• LogD (pH = 7.4): -0.48000336
• Log P: 1.73756
• Molar Refractivity: 126.677 cm^3
• Polarizability: 41.350624 Å^3
• Polar Surface Area: 90.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.05
• LOG S: -4.85
• Polar Surface Area: 90.24 Å^2
• Rotatable Bonds: 8