2-amino-N-cyclopropyl-3-ethyl-N-[(3-hydroxyphenyl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 325041
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1(c(nc2c1ncc(C(=O)N(C1CC1)Cc1cc(O)ccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(C1CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C19H21N5O2/c1-2-23-17-16(22-19(23)20)9-13(10-21-17)18(26)24(14-6-7-14)11-12-4-3-5-15(25)8-12/h3-5,8-10,14,25H,2,6-7,11H2,1H3,(H2,20,22)
• InChIKey: VXEYCQALZKUWRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-cyclopropyl-3-ethyl-N-[(3-hydroxyphenyl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-amino-N-cyclopropyl-3-ethyl-N-[(3-hydroxyphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-amino-N-cyclopropyl-3-ethyl-N-(3-hydroxybenzyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.414616
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9939207
• LogD (pH = 7.4): 2.0249438
• Log P: 2.0295665
• Molar Refractivity: 99.2597 cm^3
• Polarizability: 37.498936 Å^3
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.46
• LOG S: -2.59
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 5