1-(1-methyl-1H-1,3-benzodiazol-5-yl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase ID: 828686
• Molecular Formular: C14H18N6O2
• Molecular Mass: 302.33172
• Monoisotopic Mass: 302.14912385
• SMILES: n1c2c(n(c1)C)ccc(c2)NC(=O)NCCN1C(=O)NCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)ncn2C)NCCN1CCNC1=O
• InChI: InChI=1S/C14H18N6O2/c1-19-9-17-11-8-10(2-3-12(11)19)18-13(21)15-4-6-20-7-5-16-14(20)22/h2-3,8-9H,4-7H2,1H3,(H,16,22)(H2,15,18,21)
• InChIKey: VYACWSQDBAMTTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-1,3-benzodiazol-5-yl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC Traditional name: 1-(1-methyl-1,3-benzodiazol-5-yl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• Synonyms: N-(1-methyl-1H-benzimidazol-5-yl)-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.944207
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7160295
• LogD (pH = 7.4): -0.43073183
• Log P: -0.42483458
• Molar Refractivity: 82.1963 cm^3
• Polarizability: 31.419525 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.01
• LOG S: -2.72
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 4