1-(3-{[4-(ethylamino)pyrimidin-2-yl]amino}propyl)pyrrolidin-2-one

• ChemBase ID: 538317
• Molecular Formular: C13H21N5O
• Molecular Mass: 263.33874
• Monoisotopic Mass: 263.17461032
• SMILES: n1c(nccc1NCC)NCCCN1C(=O)CCC1
• Canonical SMILES: CCNc1ccnc(n1)NCCCN1CCCC1=O
• InChI: InChI=1S/C13H21N5O/c1-2-14-11-6-8-16-13(17-11)15-7-4-10-18-9-3-5-12(18)19/h6,8H,2-5,7,9-10H2,1H3,(H2,14,15,16,17)
• InChIKey: CPRBBUYEIGJIOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[4-(ethylamino)pyrimidin-2-yl]amino}propyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{[4-(ethylamino)pyrimidin-2-yl]amino}propyl)pyrrolidin-2-one
• Synonyms: 1-(3-{[4-(ethylamino)pyrimidin-2-yl]amino}propyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.049772
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1353524
• LogD (pH = 7.4): -0.060403693
• Log P: 0.15784478
• Molar Refractivity: 78.169 cm^3
• Polarizability: 27.884495 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.86
• LOG S: -2.71
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7