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

• ChemBase ID: 514568
• Molecular Formular: C16H18N6
• Molecular Mass: 294.35432
• Monoisotopic Mass: 294.15929461
• SMILES: c12nc(cc(c1cc[nH]2)c1ncccn1)NC1CCNCC1
• Canonical SMILES: N1CCC(CC1)Nc1cc(c2ncccn2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H18N6/c1-5-18-15(19-6-1)13-10-14(21-11-2-7-17-8-3-11)22-16-12(13)4-9-20-16/h1,4-6,9-11,17H,2-3,7-8H2,(H2,20,21,22)
• InChIKey: CQTVPNNUEQADJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.632117
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9104942
• LogD (pH = 7.4): -1.0692798
• Log P: 1.4465896
• Molar Refractivity: 97.6793 cm^3
• Polarizability: 33.623947 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.0
• LOG S: -2.05
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 3