1-{2-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}-3,3-dimethylurea

• ChemBase ID: 632561
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)C(=O)CNC(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C18H23N5O3/c1-22(2)18(25)19-10-16(24)23-9-8-14-15(11-23)21-17(20-14)12-4-6-13(26-3)7-5-12/h4-7H,8-11H2,1-3H3,(H,19,25)(H,20,21)
• InChIKey: DCHHTTSHXVWECD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}-3,3-dimethylurea
• IUPAC Traditional name: 1-{2-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}-3,3-dimethylurea
• Synonyms: N'-{2-[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}-N,N-dimethylurea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.804078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.55013335
• LogD (pH = 7.4): -0.293269
• Log P: -0.2886507
• Molar Refractivity: 107.4404 cm^3
• Polarizability: 37.49308 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.22
• LOG S: -2.85
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4