3-(2-amino-1,3-thiazol-4-yl)-1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one

• ChemBase ID: 856836
• Molecular Formular: C17H17ClN4OS
• Molecular Mass: 360.86108
• Monoisotopic Mass: 360.08115986
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)C(=O)CCc1nc(sc1)N
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C17H17ClN4OS/c18-10-1-3-14-12(7-10)13-8-22(6-5-15(13)21-14)16(23)4-2-11-9-24-17(19)20-11/h1,3,7,9,21H,2,4-6,8H2,(H2,19,20)
• InChIKey: SOXOSFMAQPWXOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one
• Synonyms: 4-[3-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.379756
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1813536
• LogD (pH = 7.4): 2.241644
• Log P: 2.2424731
• Molar Refractivity: 96.3419 cm^3
• Polarizability: 37.42589 Å^3
• Polar Surface Area: 75.01 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: 2.71
• LOG S: -4.14
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3