4-{[6-(2-aminoethyl)pyrimidin-4-yl]amino}-1-(2-methoxyphenyl)pyrrolidin-2-one

• ChemBase ID: 555622
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: N1(C(=O)CC(C1)Nc1ncnc(c1)CCN)c1c(OC)cccc1
• Canonical SMILES: NCCc1ncnc(c1)NC1CC(=O)N(C1)c1ccccc1OC
• InChI: InChI=1S/C17H21N5O2/c1-24-15-5-3-2-4-14(15)22-10-13(9-17(22)23)21-16-8-12(6-7-18)19-11-20-16/h2-5,8,11,13H,6-7,9-10,18H2,1H3,(H,19,20,21)
• InChIKey: QNAODWYUIMEFDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[6-(2-aminoethyl)pyrimidin-4-yl]amino}-1-(2-methoxyphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-{[6-(2-aminoethyl)pyrimidin-4-yl]amino}-1-(2-methoxyphenyl)pyrrolidin-2-one
• Synonyms: 4-{[6-(2-aminoethyl)pyrimidin-4-yl]amino}-1-(2-methoxyphenyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.250427
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7139394
• LogD (pH = 7.4): -1.8034153
• Log P: 0.30515906
• Molar Refractivity: 92.2218 cm^3
• Polarizability: 34.760918 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.69
• LOG S: -2.18
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 6