1-{2-[(3-methylpyridin-4-yl)amino]ethyl}-3-(1-propyl-1H-1,3-benzodiazol-5-yl)urea

• ChemBase ID: 645272
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: n1c2c(n(c1)CCC)ccc(c2)NC(=O)NCCNc1c(cncc1)C
• Canonical SMILES: CCCn1cnc2c1ccc(c2)NC(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C19H24N6O/c1-3-10-25-13-23-17-11-15(4-5-18(17)25)24-19(26)22-9-8-21-16-6-7-20-12-14(16)2/h4-7,11-13H,3,8-10H2,1-2H3,(H,20,21)(H2,22,24,26)
• InChIKey: PKPPKOWNAFKWEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3-methylpyridin-4-yl)amino]ethyl}-3-(1-propyl-1H-1,3-benzodiazol-5-yl)urea
• IUPAC Traditional name: 1-{2-[(3-methylpyridin-4-yl)amino]ethyl}-3-(1-propyl-1,3-benzodiazol-5-yl)urea
• Synonyms: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-N'-(1-propyl-1H-benzimidazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.026086
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7964478
• LogD (pH = 7.4): 1.1228546
• Log P: 2.0605993
• Molar Refractivity: 104.7413 cm^3
• Polarizability: 39.541374 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.72
• LOG S: -4.09
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 7