(2S)-2-amino-1-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(1H-imidazol-4-yl)propan-1-one

• ChemBase ID: 853364
• Molecular Formular: C17H18ClN5O
• Molecular Mass: 343.81072
• Monoisotopic Mass: 343.1199879
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)[C@H](Cc1nc[nH]c1)N)C2
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C17H18ClN5O/c18-13-3-1-2-11-12-8-23(5-4-15(12)22-16(11)13)17(24)14(19)6-10-7-20-9-21-10/h1-3,7,9,14,22H,4-6,8,19H2,(H,20,21)/t14-/m0/s1
• InChIKey: NIFWATPEKKDSRD-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(1H-imidazol-4-yl)propan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(1H-imidazol-4-yl)propan-1-one
• Synonyms: (2S)-1-(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-3-(1H-imidazol-4-yl)-1-oxo-2-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.072488
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.8972135
• LogD (pH = 7.4): 0.21035303
• Log P: 0.7878459
• Molar Refractivity: 92.9103 cm^3
• Polarizability: 36.86924 Å^3
• Polar Surface Area: 90.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.82
• LOG S: -3.26
• Polar Surface Area: 90.8 Å^2
• Rotatable Bonds: 3