(2S,3R)-2-amino-1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-hydroxybutan-1-one

• ChemBase ID: 558169
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)[C@H]([C@H](O)C)N)C2
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl)N)O
• InChI: InChI=1S/C16H19ClN4O2/c1-9(22)14(18)16(23)21-7-6-12-13(8-21)20-15(19-12)10-2-4-11(17)5-3-10/h2-5,9,14,22H,6-8,18H2,1H3,(H,19,20)/t9-,14+/m1/s1
• InChIKey: VFJQBRIJNRPLMF-OTYXRUKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-hydroxybutan-1-one
• IUPAC Traditional name: (2S,3R)-2-amino-1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-hydroxybutan-1-one
• Synonyms: (2R,3S)-3-amino-4-[2-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.736472
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.078944
• LogD (pH = 7.4): -0.15418038
• Log P: 0.47884133
• Molar Refractivity: 98.3245 cm^3
• Polarizability: 34.79862 Å^3
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.35
• LOG S: -2.79
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 3