N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase ID: 712222
• Molecular Formular: C16H23N5O3
• Molecular Mass: 333.38552
• Monoisotopic Mass: 333.18008962
• SMILES: N1(C(=O)CCC1)C(C(=O)NCc1cc(N2CCOCC2)ncn1)C
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H23N5O3/c1-12(21-4-2-3-15(21)22)16(23)17-10-13-9-14(19-11-18-13)20-5-7-24-8-6-20/h9,11-12H,2-8,10H2,1H3,(H,17,23)
• InChIKey: RNWCAWSRHBVGTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC Traditional name: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(2-oxopyrrolidin-1-yl)propanamide
• Synonyms: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-(2-oxo-1-pyrrolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.277487
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5509977
• LogD (pH = 7.4): -0.52634096
• Log P: -0.52601665
• Molar Refractivity: 89.0233 cm^3
• Polarizability: 33.496937 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.9
• LOG S: -1.32
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5