1-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase ID: 583934
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCC(CC1)(Cn1cncc1)O)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C18H23N7O2/c1-2-25-15-14(22-17(25)19)9-13(10-21-15)16(26)24-6-3-18(27,4-7-24)11-23-8-5-20-12-23/h5,8-10,12,27H,2-4,6-7,11H2,1H3,(H2,19,22)
• InChIKey: LUEFRPZTUPYPBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: 1-{2-amino-3-ethylimidazo[4,5-b]pyridine-6-carbonyl}-4-(imidazol-1-ylmethyl)piperidin-4-ol
• Synonyms: 1-[(2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.251577
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2740252
• LogD (pH = 7.4): -0.7743964
• Log P: -0.7081506
• Molar Refractivity: 101.0094 cm^3
• Polarizability: 37.97007 Å^3
• Polar Surface Area: 115.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.53
• LOG S: -2.92
• Polar Surface Area: 115.09 Å^2
• Rotatable Bonds: 4