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

• ChemBase ID: 828036
• Molecular Formular: C20H18N6
• Molecular Mass: 342.39712
• Monoisotopic Mass: 342.15929461
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C2CC2)ncn1)NCc1cnccc1
• Canonical SMILES: c1ccc(cn1)CNc1cc(c2ncnc(c2)C2CC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C20H18N6/c1-2-13(10-21-6-1)11-23-19-8-16(15-5-7-22-20(15)26-19)18-9-17(14-3-4-14)24-12-25-18/h1-2,5-10,12,14H,3-4,11H2,(H2,22,23,26)
• InChIKey: DTRJYVBQRCFXSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.838211
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.621034
• LogD (pH = 7.4): 2.813749
• Log P: 2.8165655
• Molar Refractivity: 101.3224 cm^3
• Polarizability: 39.560722 Å^3
• Polar Surface Area: 79.38 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: 1.89
• LOG S: -2.01
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5