4-chloro-N-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 546663
• Molecular Formular: C16H23ClN4O
• Molecular Mass: 322.83302
• Monoisotopic Mass: 322.15603906
• SMILES: c12c(c(cc(n1)NCCCN1C[C@H](O[C@H](C1)C)C)Cl)cc[nH]2
• Canonical SMILES: C[C@@H]1CN(CCCNc2cc(Cl)c3c(n2)[nH]cc3)C[C@@H](O1)C
• InChI: InChI=1S/C16H23ClN4O/c1-11-9-21(10-12(2)22-11)7-3-5-18-15-8-14(17)13-4-6-19-16(13)20-15/h4,6,8,11-12H,3,5,7,9-10H2,1-2H3,(H2,18,19,20)/t11-,12+
• InChIKey: NQJPSRJZJKYPLN-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-chloro-N-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-chloro-N-{3-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]propyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.417545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.38255197
• LogD (pH = 7.4): 2.1260316
• Log P: 2.5863316
• Molar Refractivity: 91.0489 cm^3
• Polarizability: 35.05409 Å^3
• Polar Surface Area: 53.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.24
• LOG S: -3.31
• Polar Surface Area: 53.18 Å^2
• Rotatable Bonds: 5