3-(2-amino-1,3-thiazol-4-yl)-1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one

• ChemBase ID: 548038
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)C(=O)CCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CCC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C17H18N4OS/c18-17-19-11(10-23-17)5-6-16(22)21-8-7-13-12-3-1-2-4-14(12)20-15(13)9-21/h1-4,10,20H,5-9H2,(H2,18,19)
• InChIKey: YMXNNCSHYKXRNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one
• Synonyms: 4-[3-oxo-3-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)propyl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.350464
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8060105
• LogD (pH = 7.4): 1.8663007
• Log P: 1.8671298
• Molar Refractivity: 91.4267 cm^3
• Polarizability: 35.548557 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: 1.92
• LOG S: -3.22
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3