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

• ChemBase ID: 467596
• Molecular Formular: C20H27N7
• Molecular Mass: 365.47528
• Monoisotopic Mass: 365.2327939
• SMILES: c1(nc(c2c3c(nc(c2)NC2CCNCC2)[nH]cc3)cc(n1)CC)N(C)C
• Canonical SMILES: CCc1nc(nc(c1)c1cc(NC2CCNCC2)nc2c1cc[nH]2)N(C)C
• InChI: InChI=1S/C20H27N7/c1-4-13-11-17(25-20(24-13)27(2)3)16-12-18(23-14-5-8-21-9-6-14)26-19-15(16)7-10-22-19/h7,10-12,14,21H,4-6,8-9H2,1-3H3,(H2,22,23,26)
• InChIKey: WQGRFSJANLLBAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-N,N-dimethyl-6-{6-[(piperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-ethyl-N,N-dimethyl-6-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-2-amine
• Synonyms: 4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.839219
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.69471806
• LogD (pH = 7.4): 0.16362132
• Log P: 2.6610925
• Molar Refractivity: 110.6254 cm^3
• Polarizability: 42.735687 Å^3
• Polar Surface Area: 81.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.18
• LOG S: -3.57
• Polar Surface Area: 81.76 Å^2
• Rotatable Bonds: 5