3-(2,1,3-benzothiadiazol-4-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]urea

• ChemBase ID: 485303
• Molecular Formular: C18H20N6O2S
• Molecular Mass: 384.4554
• Monoisotopic Mass: 384.13684491
• SMILES: c12c(NC(=O)NCC(N3CCOCC3)c3ccncc3)cccc2nsn1
• Canonical SMILES: O=C(Nc1cccc2c1nsn2)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C18H20N6O2S/c25-18(21-14-2-1-3-15-17(14)23-27-22-15)20-12-16(13-4-6-19-7-5-13)24-8-10-26-11-9-24/h1-7,16H,8-12H2,(H2,20,21,25)
• InChIKey: PSKFMSBBFMEXOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,1,3-benzothiadiazol-4-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]urea
• IUPAC Traditional name: 3-(2,1,3-benzothiadiazol-4-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]urea
• Synonyms: N-2,1,3-benzothiadiazol-4-yl-N'-(2-morpholin-4-yl-2-pyridin-4-ylethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.534381
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.235785
• LogD (pH = 7.4): 1.6039612
• Log P: 1.6114275
• Molar Refractivity: 104.1963 cm^3
• Polarizability: 40.21169 Å^3
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.73
• LOG S: -1.33
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 5