1-(2-methyl-1H-1,3-benzodiazol-6-yl)-3-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}urea

• ChemBase ID: 591871
• Molecular Formular: C17H20N6O2S
• Molecular Mass: 372.4447
• Monoisotopic Mass: 372.13684491
• SMILES: c1(nc(cs1)CNC(=O)Nc1cc2[nH]c(nc2cc1)C)N1CCOCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]c(n2)C)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C17H20N6O2S/c1-11-19-14-3-2-12(8-15(14)20-11)21-16(24)18-9-13-10-26-17(22-13)23-4-6-25-7-5-23/h2-3,8,10H,4-7,9H2,1H3,(H,19,20)(H2,18,21,24)
• InChIKey: NRRMAHYKHCZCJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1H-1,3-benzodiazol-6-yl)-3-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}urea
• IUPAC Traditional name: 1-(2-methyl-3H-1,3-benzodiazol-5-yl)-3-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}urea
• Synonyms: N-(2-methyl-1H-benzimidazol-6-yl)-N'-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.368572
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7453716
• LogD (pH = 7.4): 1.5136255
• Log P: 1.5489408
• Molar Refractivity: 100.1208 cm^3
• Polarizability: 38.276505 Å^3
• Polar Surface Area: 95.17 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: -0.22
• LOG S: -3.03
• Polar Surface Area: 95.17 Å^2
• Rotatable Bonds: 4