4-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase ID: 708717
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1(c(nn(c1)CCC)C)c1nc(NC2CC(=O)N(C2)C(C)C)ncc1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NC1CC(=O)N(C1)C(C)C)C
• InChI: InChI=1S/C18H26N6O/c1-5-8-23-11-15(13(4)22-23)16-6-7-19-18(21-16)20-14-9-17(25)24(10-14)12(2)3/h6-7,11-12,14H,5,8-10H2,1-4H3,(H,19,20,21)
• InChIKey: LFLKIHHXGYTISS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-isopropyl-4-{[4-(3-methyl-1-propylpyrazol-4-yl)pyrimidin-2-yl]amino}pyrrolidin-2-one
• Synonyms: 1-isopropyl-4-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.226431
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6877415
• LogD (pH = 7.4): 1.6899384
• Log P: 1.6899666
• Molar Refractivity: 109.662 cm^3
• Polarizability: 38.017963 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -3.98
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 10