4-[6-(piperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 381919
• Molecular Formular: C16H18N6
• Molecular Mass: 294.35432
• Monoisotopic Mass: 294.15929461
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(N2CCCCC2)ncn1)N
• Canonical SMILES: Nc1nc2[nH]ccc2c(c1)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C16H18N6/c17-14-8-12(11-4-5-18-16(11)21-14)13-9-15(20-10-19-13)22-6-2-1-3-7-22/h4-5,8-10H,1-3,6-7H2,(H3,17,18,21)
• InChIKey: MRPXEZPQECJOLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(piperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-[6-(piperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-(6-piperidin-1-ylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.845378
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4418385
• LogD (pH = 7.4): 2.646391
• Log P: 2.649762
• Molar Refractivity: 88.2667 cm^3
• Polarizability: 33.908417 Å^3
• Polar Surface Area: 83.72 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: 2.22
• LOG S: -3.24
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 2