1-[4-({[2-amino-6-(propan-2-yl)pyrimidin-4-yl]amino}methyl)phenyl]pyrrolidin-2-one

• ChemBase ID: 634807
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: n1c(nc(cc1NCc1ccc(N2C(=O)CCC2)cc1)C(C)C)N
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNc1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C18H23N5O/c1-12(2)15-10-16(22-18(19)21-15)20-11-13-5-7-14(8-6-13)23-9-3-4-17(23)24/h5-8,10,12H,3-4,9,11H2,1-2H3,(H3,19,20,21,22)
• InChIKey: GVXCDAICKVAREA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[2-amino-6-(propan-2-yl)pyrimidin-4-yl]amino}methyl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-{[(2-amino-6-isopropylpyrimidin-4-yl)amino]methyl}phenyl)pyrrolidin-2-one
• Synonyms: 1-(4-{[(2-amino-6-isopropylpyrimidin-4-yl)amino]methyl}phenyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.990765
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6176645
• LogD (pH = 7.4): 1.8766226
• Log P: 2.394976
• Molar Refractivity: 97.1557 cm^3
• Polarizability: 35.52466 Å^3
• Polar Surface Area: 84.14 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: 2.7
• LOG S: -3.01
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5