3-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-1-[3-(morpholin-4-yl)propyl]urea

• ChemBase ID: 619333
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: c1(c(c(c2c(c1)[nH]cn2)C)C)NC(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(Nc1cc2[nH]cnc2c(c1C)C)NCCCN1CCOCC1
• InChI: InChI=1S/C17H25N5O2/c1-12-13(2)16-15(19-11-20-16)10-14(12)21-17(23)18-4-3-5-22-6-8-24-9-7-22/h10-11H,3-9H2,1-2H3,(H,19,20)(H2,18,21,23)
• InChIKey: RLDOEJIYMSIUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-1-[3-(morpholin-4-yl)propyl]urea
• IUPAC Traditional name: 3-(6,7-dimethyl-3H-1,3-benzodiazol-5-yl)-1-[3-(morpholin-4-yl)propyl]urea
• Synonyms: N-(4,5-dimethyl-1H-benzimidazol-6-yl)-N'-(3-morpholin-4-ylpropyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.656449
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9573166
• LogD (pH = 7.4): 1.0798361
• Log P: 1.2742915
• Molar Refractivity: 95.4463 cm^3
• Polarizability: 36.72232 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.17
• LOG S: -2.62
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 5