3-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(2-hydroxypyridin-3-yl)urea

• ChemBase ID: 404787
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: n1c(c(sc1CCCNC(=O)Nc1c(nccc1)O)C)C
• Canonical SMILES: O=C(Nc1cccnc1O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C14H18N4O2S/c1-9-10(2)21-12(17-9)6-4-8-16-14(20)18-11-5-3-7-15-13(11)19/h3,5,7H,4,6,8H2,1-2H3,(H,15,19)(H2,16,18,20)
• InChIKey: CWSBEMMCDPJLJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(2-hydroxypyridin-3-yl)urea
• IUPAC Traditional name: 3-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(2-hydroxypyridin-3-yl)urea
• Synonyms: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-N'-(2-hydroxypyridin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.458092
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9323217
• LogD (pH = 7.4): 1.933255
• Log P: 1.9336438
• Molar Refractivity: 82.8821 cm^3
• Polarizability: 30.683046 Å^3
• Polar Surface Area: 87.14 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: 1.48
• LOG S: -2.7
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 5