4-(5-propylpyrimidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 606737
• Molecular Formular: C20H20N6
• Molecular Mass: 344.413
• Monoisotopic Mass: 344.17494467
• SMILES: c1(c2c(nc(c1)NCc1cnccc1)[nH]cc2)c1ncncc1CCC
• Canonical SMILES: CCCc1cncnc1c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H20N6/c1-2-4-15-12-22-13-25-19(15)17-9-18(26-20-16(17)6-8-23-20)24-11-14-5-3-7-21-10-14/h3,5-10,12-13H,2,4,11H2,1H3,(H2,23,24,26)
• InChIKey: RVDLAKWTXOEMKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-propylpyrimidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-(5-propylpyrimidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-(5-propylpyrimidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.835184
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1067815
• LogD (pH = 7.4): 3.305045
• Log P: 3.307958
• Molar Refractivity: 103.5749 cm^3
• Polarizability: 40.301178 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -2.44
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 6