3-[2-(dimethylamino)ethyl]-3-(oxolan-2-ylmethyl)-1-[3-(pyridin-3-yl)phenyl]urea

• ChemBase ID: 605735
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C(=O)(N(CC1OCCC1)CCN(C)C)Nc1cc(c2cnccc2)ccc1
• Canonical SMILES: CN(CCN(C(=O)Nc1cccc(c1)c1cccnc1)CC1CCCO1)C
• InChI: InChI=1S/C21H28N4O2/c1-24(2)11-12-25(16-20-9-5-13-27-20)21(26)23-19-8-3-6-17(14-19)18-7-4-10-22-15-18/h3-4,6-8,10,14-15,20H,5,9,11-13,16H2,1-2H3,(H,23,26)
• InChIKey: XKYIPHYLUKCFFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethyl]-3-(oxolan-2-ylmethyl)-1-[3-(pyridin-3-yl)phenyl]urea
• IUPAC Traditional name: 3-[2-(dimethylamino)ethyl]-3-(oxolan-2-ylmethyl)-1-[3-(pyridin-3-yl)phenyl]urea
• Synonyms: N-[2-(dimethylamino)ethyl]-N'-(3-pyridin-3-ylphenyl)-N-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.244503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7200437
• LogD (pH = 7.4): 1.0932966
• Log P: 2.1915493
• Molar Refractivity: 108.6442 cm^3
• Polarizability: 42.6282 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -3.26
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7