4-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 828938
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: N1(C(=O)c2c(c3c4c(nc(c3)N)[nH]cc4)nccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: Nc1cc(c2ncccc2C(=O)N2C[C@@H]3C[C@H]2CC3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C19H19N5O/c20-16-9-15(13-5-7-22-18(13)23-16)17-14(2-1-6-21-17)19(25)24-10-11-3-4-12(24)8-11/h1-2,5-7,9,11-12H,3-4,8,10H2,(H3,20,22,23)/t11-,12+/m0/s1
• InChIKey: CKTHXCWGHSJDLT-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-{3-[(1R*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-2-pyridinyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.835907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7900885
• LogD (pH = 7.4): 1.9006765
• Log P: 1.9022979
• Molar Refractivity: 95.9854 cm^3
• Polarizability: 37.604355 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.81
• LOG S: -2.32
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 2