3-methyl-5-{6-[(piperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-2-amine

• ChemBase ID: 729784
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(nc1)N)C)NC1CCNCC1
• Canonical SMILES: Nc1ncc(cc1C)c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H22N6/c1-11-8-12(10-22-17(11)19)15-9-16(23-13-2-5-20-6-3-13)24-18-14(15)4-7-21-18/h4,7-10,13,20H,2-3,5-6H2,1H3,(H2,19,22)(H2,21,23,24)
• InChIKey: RFNQLBAPNAHMCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-{6-[(piperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-2-amine
• IUPAC Traditional name: 3-methyl-5-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
• Synonyms: 4-(6-amino-5-methylpyridin-3-yl)-N-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.029298
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.953425
• LogD (pH = 7.4): -0.94858396
• Log P: 1.6412972
• Molar Refractivity: 98.6383 cm^3
• Polarizability: 38.10881 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.32
• LOG S: -2.52
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 3