3-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-1-[2-(pyrrolidine-1-sulfonyl)ethyl]urea

• ChemBase ID: 502465
• Molecular Formular: C16H23N5O3S
• Molecular Mass: 365.45052
• Monoisotopic Mass: 365.15216062
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Nc1c(c(c2c(c1)[nH]cn2)C)C
• Canonical SMILES: O=C(Nc1cc2[nH]cnc2c(c1C)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H23N5O3S/c1-11-12(2)15-14(18-10-19-15)9-13(11)20-16(22)17-5-8-25(23,24)21-6-3-4-7-21/h9-10H,3-8H2,1-2H3,(H,18,19)(H2,17,20,22)
• InChIKey: LDCNSMHZMHPWOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-1-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• IUPAC Traditional name: 3-(6,7-dimethyl-3H-1,3-benzodiazol-5-yl)-1-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• Synonyms: N-(4,5-dimethyl-1H-benzimidazol-6-yl)-N'-[2-(pyrrolidin-1-ylsulfonyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.654172
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.041736726
• LogD (pH = 7.4): 0.65451455
• Log P: 0.71275204
• Molar Refractivity: 97.0434 cm^3
• Polarizability: 37.99887 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.55
• LOG S: -3.19
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4