4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-2-one

• ChemBase ID: 696039
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: N1(C(=O)CC(C1)Nc1nc(nc(c1)C)N)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)Nc1cc(C)nc(n1)N
• InChI: InChI=1S/C18H21N5O/c1-11-6-16(22-18(19)20-11)21-14-9-17(24)23(10-14)15-7-12-4-2-3-5-13(12)8-15/h2-6,14-15H,7-10H2,1H3,(H3,19,20,21,22)
• InChIKey: JZAUZYVJVJIBCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.6891197
• Log P: 1.454639
• Molar Refractivity: 94.9157 cm^3
• Polarizability: 34.81316 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 17.03723
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.40172008

供应商提供(Chembridge)

• Log P: 2.31
• LOG S: -3.53
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2