3-[3-(dimethylamino)phenyl]-1-(3-hydroxypropyl)-1-(pyridin-3-ylmethyl)urea

• ChemBase ID: 690344
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: C(=O)(N(Cc1cnccc1)CCCO)Nc1cc(N(C)C)ccc1
• Canonical SMILES: OCCCN(C(=O)Nc1cccc(c1)N(C)C)Cc1cccnc1
• InChI: InChI=1S/C18H24N4O2/c1-21(2)17-8-3-7-16(12-17)20-18(24)22(10-5-11-23)14-15-6-4-9-19-13-15/h3-4,6-9,12-13,23H,5,10-11,14H2,1-2H3,(H,20,24)
• InChIKey: VIANKKPMBOQETF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethylamino)phenyl]-1-(3-hydroxypropyl)-1-(pyridin-3-ylmethyl)urea
• IUPAC Traditional name: 3-[3-(dimethylamino)phenyl]-1-(3-hydroxypropyl)-1-(pyridin-3-ylmethyl)urea
• Synonyms: N'-[3-(dimethylamino)phenyl]-N-(3-hydroxypropyl)-N-(pyridin-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.27345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2157899
• LogD (pH = 7.4): 1.3081789
• Log P: 1.309465
• Molar Refractivity: 97.4331 cm^3
• Polarizability: 36.001446 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.28
• LOG S: -1.39
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 7