N-[2-(dimethylamino)ethyl]-4-(pyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 863631
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: c12nc(cc(c1cc[nH]2)c1cncnc1)NCCN(C)C
• Canonical SMILES: CN(CCNc1cc(c2cncnc2)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C15H18N6/c1-21(2)6-5-18-14-7-13(11-8-16-10-17-9-11)12-3-4-19-15(12)20-14/h3-4,7-10H,5-6H2,1-2H3,(H2,18,19,20)
• InChIKey: FJPWMGHYAPHQHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-4-(pyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-4-(pyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N,N-dimethyl-N'-(4-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-6-yl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.005642
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.084914
• LogD (pH = 7.4): -0.38284194
• Log P: 1.0313926
• Molar Refractivity: 85.2671 cm^3
• Polarizability: 33.203964 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -0.85
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5