5-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-N-ethyl-4-methyl-1,3-thiazol-2-amine

• ChemBase ID: 685135
• Molecular Formular: C18H19ClN4OS
• Molecular Mass: 374.88766
• Monoisotopic Mass: 374.09680993
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cccc4Cl)CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl)C
• InChI: InChI=1S/C18H19ClN4OS/c1-3-20-18-21-10(2)16(25-18)17(24)23-8-7-14-12(9-23)11-5-4-6-13(19)15(11)22-14/h4-6,22H,3,7-9H2,1-2H3,(H,20,21)
• InChIKey: TWMIEXDVEBCBIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-N-ethyl-4-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-N-ethyl-4-methyl-1,3-thiazol-2-amine
• Synonyms: 5-[(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-N-ethyl-4-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.376869
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.865964
• LogD (pH = 7.4): 2.8661423
• Log P: 2.8661447
• Molar Refractivity: 102.7309 cm^3
• Polarizability: 39.006466 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.7
• LOG S: -4.23
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3