3-(6-chloro-2-methylpyridin-3-yl)-1-(3-hydroxypropyl)-1-(pyridin-3-ylmethyl)urea

• ChemBase ID: 775579
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: C(=O)(Nc1c(nc(cc1)Cl)C)N(Cc1cnccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)Nc1ccc(nc1C)Cl)Cc1cccnc1
• InChI: InChI=1S/C16H19ClN4O2/c1-12-14(5-6-15(17)19-12)20-16(23)21(8-3-9-22)11-13-4-2-7-18-10-13/h2,4-7,10,22H,3,8-9,11H2,1H3,(H,20,23)
• InChIKey: JMNAEHGMNRPMHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-chloro-2-methylpyridin-3-yl)-1-(3-hydroxypropyl)-1-(pyridin-3-ylmethyl)urea
• IUPAC Traditional name: 3-(6-chloro-2-methylpyridin-3-yl)-1-(3-hydroxypropyl)-1-(pyridin-3-ylmethyl)urea
• Synonyms: N'-(6-chloro-2-methylpyridin-3-yl)-N-(3-hydroxypropyl)-N-(pyridin-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.272157
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.86709327
• LogD (pH = 7.4): 0.93832606
• Log P: 0.9393408
• Molar Refractivity: 91.3052 cm^3
• Polarizability: 34.0107 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.31
• LOG S: -1.46
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6