1-(2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-yl)piperidin-3-ol

• ChemBase ID: 481574
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: n1c(c2c3c(nc(c2)NCCO)[nH]cc3)nccc1N1CC(O)CCC1
• Canonical SMILES: OCCNc1cc(c2nccc(n2)N2CCCC(C2)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H22N6O2/c25-9-7-19-15-10-14(13-3-5-20-17(13)22-15)18-21-6-4-16(23-18)24-8-1-2-12(26)11-24/h3-6,10,12,25-26H,1-2,7-9,11H2,(H2,19,20,22)
• InChIKey: IQPRQNAHFOTIOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-yl)piperidin-3-ol
• IUPAC Traditional name: 1-(2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-yl)piperidin-3-ol
• Synonyms: 1-(2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.401905
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.5264952
• LogD (pH = 7.4): 1.6984067
• Log P: 1.7010554
• Molar Refractivity: 112.0608 cm^3
• Polarizability: 38.14261 Å^3
• Polar Surface Area: 110.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.26
• LOG S: -3.32
• Polar Surface Area: 110.19 Å^2
• Rotatable Bonds: 5