4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-N-methyl-1,3-thiazol-2-amine

• ChemBase ID: 709084
• Molecular Formular: C19H24N4OS
• Molecular Mass: 356.48506
• Monoisotopic Mass: 356.16708241
• SMILES: c1(nc(sc1)NC)C(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4OS/c1-20-19-21-17(13-25-19)18(24)23-8-4-7-22(9-10-23)16-11-14-5-2-3-6-15(14)12-16/h2-3,5-6,13,16H,4,7-12H2,1H3,(H,20,21)
• InChIKey: YWCOALWNLXBCNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-N-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-N-methyl-1,3-thiazol-2-amine
• Synonyms: 4-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}-N-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.208082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21781234
• LogD (pH = 7.4): 1.5543624
• Log P: 2.4927788
• Molar Refractivity: 102.6962 cm^3
• Polarizability: 38.16779 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.35
• LOG S: -2.95
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3