1-(2,3-dihydro-1H-inden-2-yl)-4-{[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one

• ChemBase ID: 713454
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: N1(C(=O)CC(C1)Nc1nc(nc(c1)C(C)C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)Nc1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C21H26N4O/c1-13(2)19-11-20(23-14(3)22-19)24-17-10-21(26)25(12-17)18-8-15-6-4-5-7-16(15)9-18/h4-7,11,13,17-18H,8-10,12H2,1-3H3,(H,22,23,24)
• InChIKey: VNQLPXJBNRXFEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(6-isopropyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(6-isopropyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.81761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2488744
• LogD (pH = 7.4): 3.4106135
• Log P: 3.4982135
• Molar Refractivity: 104.0951 cm^3
• Polarizability: 39.117184 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.36
• LOG S: -4.62
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4