1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]urea

• ChemBase ID: 700592
• Molecular Formular: C17H22N6OS
• Molecular Mass: 358.46118
• Monoisotopic Mass: 358.15758035
• SMILES: n1c([nH]c2c1cc(NC(=O)NCCCc1nc(sc1)N)cc2)C(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc([nH]2)C(C)C)NCCCc1csc(n1)N
• InChI: InChI=1S/C17H22N6OS/c1-10(2)15-22-13-6-5-11(8-14(13)23-15)21-17(24)19-7-3-4-12-9-25-16(18)20-12/h5-6,8-10H,3-4,7H2,1-2H3,(H2,18,20)(H,22,23)(H2,19,21,24)
• InChIKey: HCBWTGKCMOHTFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]urea
• IUPAC Traditional name: 1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(2-isopropyl-1H-1,3-benzodiazol-5-yl)urea
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-N'-(2-isopropyl-1H-benzimidazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.351374
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.9511474
• LogD (pH = 7.4): 2.5816364
• Log P: 2.5996675
• Molar Refractivity: 99.9739 cm^3
• Polarizability: 38.287426 Å^3
• Polar Surface Area: 108.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.13
• LOG S: -3.62
• Polar Surface Area: 108.72 Å^2
• Rotatable Bonds: 6