6-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-3-ethyl-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase ID: 723988
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: n1(c(nc2c1ncc(C(=O)N1C[C@H]3[C@@H](C1)[C@@H]1C[C@H]3CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C18H23N5O/c1-2-23-16-15(21-18(23)19)6-12(7-20-16)17(24)22-8-13-10-3-4-11(5-10)14(13)9-22/h6-7,10-11,13-14H,2-5,8-9H2,1H3,(H2,19,21)/t10-,11+,13-,14+
• InChIKey: UEYJYXWXUJCCET-WVKUQDAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-3-ethyl-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC Traditional name: 6-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-3-ethylimidazo[4,5-b]pyridin-2-amine
• Synonyms: 3-ethyl-6-[(3aR*,4R*,7S*,7aS*)-octahydro-2H-4,7-methanoisoindol-2-ylcarbonyl]-3H-imidazo[4,5-b]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3343865
• LogD (pH = 7.4): 1.3695239
• Log P: 1.3699923
• Molar Refractivity: 92.033 cm^3
• Polarizability: 35.053944 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.89
• LOG S: -2.77
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 2