4-(1H-1,3-benzodiazol-2-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 316922
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c1(nc2c([nH]1)cccc2)c1c2c(nc(c1)NCCOC)[nH]cc2
• Canonical SMILES: COCCNc1nc2[nH]ccc2c(c1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H17N5O/c1-23-9-8-18-15-10-12(11-6-7-19-16(11)22-15)17-20-13-4-2-3-5-14(13)21-17/h2-7,10H,8-9H2,1H3,(H,20,21)(H2,18,19,22)
• InChIKey: HSXQNFVCUIURJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-2-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-(1H-1,3-benzodiazol-2-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-(1H-benzimidazol-2-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.296527
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3180542
• LogD (pH = 7.4): 2.5490863
• Log P: 2.553086
• Molar Refractivity: 100.5031 cm^3
• Polarizability: 35.954807 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.54
• LOG S: -4.72
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 5