3-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]ethyl}-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 580970
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: C1(=O)Nc2c(C1CCNc1nc(cc(n1)C)C1CCC1)cccc2
• Canonical SMILES: Cc1nc(NCCC2C(=O)Nc3c2cccc3)nc(c1)C1CCC1
• InChI: InChI=1S/C19H22N4O/c1-12-11-17(13-5-4-6-13)23-19(21-12)20-10-9-15-14-7-2-3-8-16(14)22-18(15)24/h2-3,7-8,11,13,15H,4-6,9-10H2,1H3,(H,22,24)(H,20,21,23)
• InChIKey: TYRPBOAYKNYTSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]ethyl}-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]ethyl}-1,3-dihydroindol-2-one
• Synonyms: 3-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]ethyl}-1,3-dihydro-2H-indol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.162174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.740808
• LogD (pH = 7.4): 2.8286612
• Log P: 2.8299084
• Molar Refractivity: 96.4731 cm^3
• Polarizability: 35.424164 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.35
• LOG S: -4.41
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5