{5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propoxyphenyl}methanol

• ChemBase ID: 700900
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(cc1)OCCC)CO)NC
• Canonical SMILES: CCCOc1ccc(cc1CO)c1cc(NC)nc2c1cc[nH]2
• InChI: InChI=1S/C18H21N3O2/c1-3-8-23-16-5-4-12(9-13(16)11-22)15-10-17(19-2)21-18-14(15)6-7-20-18/h4-7,9-10,22H,3,8,11H2,1-2H3,(H2,19,20,21)
• InChIKey: OJCUZZYJTVGZTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propoxyphenyl}methanol
• IUPAC Traditional name: {5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propoxyphenyl}methanol
• Synonyms: {5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propoxyphenyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.493462
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1199386
• LogD (pH = 7.4): 2.8608072
• Log P: 2.8905678
• Molar Refractivity: 93.1354 cm^3
• Polarizability: 36.5838 Å^3
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.9
• LOG S: -3.95
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 6