1-(6-methyl-1H-1,3-benzodiazol-7-yl)-3-[(1-propyl-1H-imidazol-2-yl)methyl]urea

• ChemBase ID: 327490
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: c12c(NC(=O)NCc3n(ccn3)CCC)c(ccc2nc[nH]1)C
• Canonical SMILES: CCCn1ccnc1CNC(=O)Nc1c(C)ccc2c1[nH]cn2
• InChI: InChI=1S/C16H20N6O/c1-3-7-22-8-6-17-13(22)9-18-16(23)21-14-11(2)4-5-12-15(14)20-10-19-12/h4-6,8,10H,3,7,9H2,1-2H3,(H,19,20)(H2,18,21,23)
• InChIKey: QRNCWDBPIUACQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methyl-1H-1,3-benzodiazol-7-yl)-3-[(1-propyl-1H-imidazol-2-yl)methyl]urea
• IUPAC Traditional name: 1-(5-methyl-3H-1,3-benzodiazol-4-yl)-3-[(1-propylimidazol-2-yl)methyl]urea
• Synonyms: N-(6-methyl-1H-benzimidazol-7-yl)-N'-[(1-propyl-1H-imidazol-2-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.537293
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6310174
• LogD (pH = 7.4): 1.6489831
• Log P: 1.6829423
• Molar Refractivity: 89.5098 cm^3
• Polarizability: 34.27272 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.59
• LOG S: -2.84
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 5