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

• ChemBase ID: 755898
• Molecular Formular: C20H20N6
• Molecular Mass: 344.413
• Monoisotopic Mass: 344.17494467
• SMILES: c1(c([nH]nc1C)C1CC1)c1c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: Cc1n[nH]c(c1c1cc(NCc2ccccn2)nc2c1cc[nH]2)C1CC1
• InChI: InChI=1S/C20H20N6/c1-12-18(19(26-25-12)13-5-6-13)16-10-17(24-20-15(16)7-9-22-20)23-11-14-4-2-3-8-21-14/h2-4,7-10,13H,5-6,11H2,1H3,(H,25,26)(H2,22,23,24)
• InChIKey: INUPOPMPCBDBOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681538
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3377595
• LogD (pH = 7.4): 2.579242
• Log P: 2.5834157
• Molar Refractivity: 103.1392 cm^3
• Polarizability: 39.91449 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.06
• LOG S: -3.02
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 5