1-(2-methyl-1H-1,3-benzodiazol-6-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

• ChemBase ID: 847347
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c12nc(sc1CCCC2NC(=O)Nc1cc2[nH]c(nc2cc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1nc(s2)C)Nc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C17H19N5OS/c1-9-18-12-7-6-11(8-14(12)19-9)21-17(23)22-13-4-3-5-15-16(13)20-10(2)24-15/h6-8,13H,3-5H2,1-2H3,(H,18,19)(H2,21,22,23)
• InChIKey: UAFQHLCUCXWIRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1H-1,3-benzodiazol-6-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
• IUPAC Traditional name: 1-(2-methyl-3H-1,3-benzodiazol-5-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
• Synonyms: N-(2-methyl-1H-benzimidazol-6-yl)-N'-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.364381
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5657984
• LogD (pH = 7.4): 2.336296
• Log P: 2.3716338
• Molar Refractivity: 93.7801 cm^3
• Polarizability: 36.26376 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.14
• LOG S: -3.51
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 2