1-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase ID: 671022
• Molecular Formular: C17H23N7O2S
• Molecular Mass: 389.47522
• Monoisotopic Mass: 389.16339401
• SMILES: c1(=O)n(c2c(n1CC)cc(c(c2)NC(=O)NC(c1sc(nn1)N)C)C)CC
• Canonical SMILES: Cc1cc2c(cc1NC(=O)NC(c1nnc(s1)N)C)n(c(=O)n2CC)CC
• InChI: InChI=1S/C17H23N7O2S/c1-5-23-12-7-9(3)11(8-13(12)24(6-2)17(23)26)20-16(25)19-10(4)14-21-22-15(18)27-14/h7-8,10H,5-6H2,1-4H3,(H2,18,22)(H2,19,20,25)
• InChIKey: WENWUJHOXTVIGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC Traditional name: 1-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-(1,3-diethyl-6-methyl-2-oxo-1,3-benzodiazol-5-yl)urea
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3943
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5870581
• LogD (pH = 7.4): 1.5870599
• Log P: 1.5870603
• Molar Refractivity: 107.1398 cm^3
• Polarizability: 38.484737 Å^3
• Polar Surface Area: 116.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.32
• LOG S: -4.02
• Polar Surface Area: 119.86 Å^2
• Rotatable Bonds: 5