3-(2,5-dioxoimidazolidin-4-yl)-N,N-bis(pyridin-4-ylmethyl)propanamide

• ChemBase ID: 727522
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1ccncc1)Cc1ccncc1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(Cc1ccncc1)Cc1ccncc1
• InChI: InChI=1S/C18H19N5O3/c24-16(2-1-15-17(25)22-18(26)21-15)23(11-13-3-7-19-8-4-13)12-14-5-9-20-10-6-14/h3-10,15H,1-2,11-12H2,(H2,21,22,25,26)
• InChIKey: XADIVAYMIBOUPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxoimidazolidin-4-yl)-N,N-bis(pyridin-4-ylmethyl)propanamide
• IUPAC Traditional name: 3-(2,5-dioxoimidazolidin-4-yl)-N,N-bis(pyridin-4-ylmethyl)propanamide
• Synonyms: 3-(2,5-dioxo-4-imidazolidinyl)-N,N-bis(4-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.634958
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7998285
• LogD (pH = 7.4): -0.58632773
• Log P: -0.580596
• Molar Refractivity: 92.8574 cm^3
• Polarizability: 35.793316 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.58
• LOG S: -0.44
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 7