4-[(4-methylpyrimidin-2-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one

• ChemBase ID: 473091
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: C1(=O)N(CC(C1)Nc1nc(ccn1)C)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)Nc1nccc(n1)C
• InChI: InChI=1S/C18H22N4O/c1-14-9-10-19-18(20-14)21-16-12-17(23)22(13-16)11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,16H,5,8,11-13H2,1H3,(H,19,20,21)
• InChIKey: HDWPRVNCUYKGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylpyrimidin-2-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[(4-methylpyrimidin-2-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one
• Synonyms: 4-[(4-methylpyrimidin-2-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.489004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.009102
• LogD (pH = 7.4): 2.0336971
• Log P: 2.0340204
• Molar Refractivity: 91.523 cm^3
• Polarizability: 34.405567 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.53
• LOG S: -3.62
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6